data_17096 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Stopped-flow NMR spectroscopy: Real-Time unfolding studies of 6-19F-tryptophan-labeled Escherichia coli dihydrofolate reductase ; _BMRB_accession_number 17096 _BMRB_flat_file_name bmr17096.str _Entry_type original _Submission_date 2010-08-02 _Accession_date 2010-08-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hoeltzli Sydney D. . 2 Frieden Carl . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count chemical_rates 4 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-10 original author . stop_ _Original_release_date 2010-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Stopped-flow NMR spectroscopy: Real-time unfolding studies of 6-19F-tryptophan-labeled Escherichia coli dihydrofolate reductase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7568125 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hoeltzli Sydney D. . 2 Frieden Carl . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 92 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9318 _Page_last 9322 _Year 1995 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DHFR unfolding' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DHFR $DHFR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DHFR _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 187 _Mol_residue_sequence ; MVGSLNCIVAVSQNMGIGKN GDLPWPPLRNEFRYFQRMTT TSSVEGKQNLVIMGKKTWFS IPEKNRPLKGRINLVLSREL KEPPQGAHFLSRSLDDALKL TEQPELANKVDMVWIVGGSS VYKEAMNHPGHLKLFVTRIM QDFESDTFFPEIDLEKYKLL PEYPGVLSDVQEEKGIKYKF EVYEKND ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 GLY 4 SER 5 LEU 6 ASN 7 CYS 8 ILE 9 VAL 10 ALA 11 VAL 12 SER 13 GLN 14 ASN 15 MET 16 GLY 17 ILE 18 GLY 19 LYS 20 ASN 21 GLY 22 ASP 23 LEU 24 PRO 25 TRP 26 PRO 27 PRO 28 LEU 29 ARG 30 ASN 31 GLU 32 PHE 33 ARG 34 TYR 35 PHE 36 GLN 37 ARG 38 MET 39 THR 40 THR 41 THR 42 SER 43 SER 44 VAL 45 GLU 46 GLY 47 LYS 48 GLN 49 ASN 50 LEU 51 VAL 52 ILE 53 MET 54 GLY 55 LYS 56 LYS 57 THR 58 TRP 59 PHE 60 SER 61 ILE 62 PRO 63 GLU 64 LYS 65 ASN 66 ARG 67 PRO 68 LEU 69 LYS 70 GLY 71 ARG 72 ILE 73 ASN 74 LEU 75 VAL 76 LEU 77 SER 78 ARG 79 GLU 80 LEU 81 LYS 82 GLU 83 PRO 84 PRO 85 GLN 86 GLY 87 ALA 88 HIS 89 PHE 90 LEU 91 SER 92 ARG 93 SER 94 LEU 95 ASP 96 ASP 97 ALA 98 LEU 99 LYS 100 LEU 101 THR 102 GLU 103 GLN 104 PRO 105 GLU 106 LEU 107 ALA 108 ASN 109 LYS 110 VAL 111 ASP 112 MET 113 VAL 114 TRP 115 ILE 116 VAL 117 GLY 118 GLY 119 SER 120 SER 121 VAL 122 TYR 123 LYS 124 GLU 125 ALA 126 MET 127 ASN 128 HIS 129 PRO 130 GLY 131 HIS 132 LEU 133 LYS 134 LEU 135 PHE 136 VAL 137 THR 138 ARG 139 ILE 140 MET 141 GLN 142 ASP 143 PHE 144 GLU 145 SER 146 ASP 147 THR 148 PHE 149 PHE 150 PRO 151 GLU 152 ILE 153 ASP 154 LEU 155 GLU 156 LYS 157 TYR 158 LYS 159 LEU 160 LEU 161 PRO 162 GLU 163 TYR 164 PRO 165 GLY 166 VAL 167 LEU 168 SER 169 ASP 170 VAL 171 GLN 172 GLU 173 GLU 174 LYS 175 GLY 176 ILE 177 LYS 178 TYR 179 LYS 180 PHE 181 GLU 182 VAL 183 TYR 184 GLU 185 LYS 186 ASN 187 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19563 DHFR 100.00 187 100.00 100.00 1.71e-134 BMRB 19564 DHFR 100.00 187 100.00 100.00 1.71e-134 BMRB 19565 DHFR 100.00 187 100.00 100.00 1.71e-134 BMRB 19566 DHFR 100.00 187 100.00 100.00 1.71e-134 BMRB 19567 DHFR 100.00 187 100.00 100.00 1.71e-134 PDB 1BOZ "Structure-Based Design And Synthesis Of Lipophilic 2,4- Diamino-6-Substituted Quinazolines And Their Evaluation As Inhibitors O" 99.47 186 99.46 99.46 2.79e-132 PDB 1DHF "Crystal Structures Of Recombinant Human Dihydrofolate Reductase Complexed With Folate And 5-Deazofolate" 99.47 186 100.00 100.00 1.38e-133 PDB 1DLR "Methotrexate-Resistant Variants Of Human Dihydrofolate Reductase With Substitution Of Leucine 22: Kinetics, Crystallography And" 99.47 186 99.46 99.46 5.42e-133 PDB 1DLS "Methotrexate-Resistant Variants Of Human Dihydrofolate Reductase With Substitution Of Leucine 22: Kinetics, Crystallography And" 99.47 186 99.46 99.46 8.67e-133 PDB 1DRF "Crystal Structure Of Human Dihydrofolate Reductase Complexed With Folate" 99.47 186 100.00 100.00 1.38e-133 PDB 1HFP "Comparison Of Ternary Crystal Complexes Of Human Dihydrofolate Reductase With Nadph And A Classical Antitumor Furopyrimdine" 99.47 186 99.46 99.46 2.79e-132 PDB 1HFQ "Comparison Of Ternary Crystal Complexes Of Human Dihydrofolate Reductase With Nadph And A Classical Antitumor Furopyrimdine" 99.47 186 99.46 99.46 1.50e-132 PDB 1HFR "Comparison Of Ternary Crystal Complexes Of Human Dihydrofolate Reductase With Nadph And A Classical Antitumor Furopyrimdine" 99.47 186 100.00 100.00 1.38e-133 PDB 1KMS "Human Dihydrofolate Reductase Complexed With Nadph And 6- ([5-Quinolylamino]methyl)-2,4-Diamino-5-Methylpyrido[2,3- D]pyrimidin" 99.47 186 100.00 100.00 1.38e-133 PDB 1KMV "Human Dihydrofolate Reductase Complexed With Nadph And (Z)- 6-(2-[2,5-Dimethoxyphenyl]ethen-1-Yl)-2,4-Diamino-5- Methylpyrido[2" 99.47 186 100.00 100.00 1.38e-133 PDB 1MVS "Analysis Of Two Polymorphic Forms Of A Pyrido[2,3- D]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex With Human Dihy" 100.00 187 100.00 100.00 1.71e-134 PDB 1MVT "Analysis Of Two Polymorphic Forms Of A Pyrido[2,3- D]pyrimidine N9-C10 Reverse-Bridge Antifolate Binary Complex With Human Dihy" 100.00 187 100.00 100.00 1.71e-134 PDB 1OHJ "Human Dihydrofolate Reductase, Monoclinic (P21) Crystal Form" 99.47 186 100.00 100.00 1.38e-133 PDB 1OHK "Human Dihydrofolate Reductase, Orthorhombic (P21 21 21) Crystal Form" 99.47 186 100.00 100.00 1.38e-133 PDB 1PD8 "Analysis Of Three Crystal Structure Determinations Of A 5- Methyl-6-n-methylanilino Pyridopyrimidine Antifolate Complex With Hu" 99.47 186 100.00 100.00 1.38e-133 PDB 1PD9 "Analysis Of Three Crystal Structure Determinations Of A 5- Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex With Hu" 99.47 186 100.00 100.00 1.38e-133 PDB 1PDB "Analysis Of Three Crystal Structure Determinations Of A 5- Methyl-6-N-Methylanilino Pyridopyrimidine Antifolate Complex With Hu" 99.47 186 100.00 100.00 1.38e-133 PDB 1S3U "Structure Determination Of Tetrahydroquinazoline Antifolates In Complex With Human And Pneumocystis Carinii Dihydrofolate Reduc" 99.47 186 100.00 100.00 1.38e-133 PDB 1S3V "Structure Determination Of Tetrahydroquinazoline Antifolates In Complex With Human And Pneumocystis Carinii Dihydrofolate Reduc" 99.47 186 100.00 100.00 1.38e-133 PDB 1S3W "Structure Determination Of Tetrahydroquinazoline Antifoaltes In Complex With Human And Pneumocystis Carinii Dihydrofolate Reduc" 99.47 186 100.00 100.00 1.38e-133 PDB 1U71 "Understanding The Role Of Leu22 Variants In Methotrexate Resistance: Comparison Of Wild-type And Leu22arg Variant Mouse And Hum" 99.47 186 99.46 99.46 1.27e-132 PDB 1U72 "Understanding The Role Of Leu22 Variants In Methotrexate Resistance: Comparison Of Wild-Type And Leu22arg Variant Mouse And Hum" 99.47 186 100.00 100.00 1.38e-133 PDB 1YHO "Solution Structure Of Human Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 25 Structures" 99.47 186 100.00 100.00 1.38e-133 PDB 2C2S "Human Dihydrofolate Reductase Complexed With Nadph And 2,4- Diamino-5-(1-O-Carboranylmethyl)-6-Methylpyrimidine, A Novel Boron " 99.47 186 100.00 100.00 1.38e-133 PDB 2C2T "Human Dihydrofolate Reductase Complexed With Nadph And 2,4- Diamino-5-((7,8-Dicarbaundecaboran-7-Yl)methyl)-6- Methylpyrimidine" 99.47 186 100.00 100.00 1.38e-133 PDB 2DHF "Crystal Structures Of Recombinant Human Dihydrofolate Reductase Complexed With Folate And 5-Deazofolate" 99.47 186 100.00 100.00 1.38e-133 PDB 2W3A "Human Dihydrofolate Reductase Complexed With Nadph And Trimethoprim" 100.00 187 100.00 100.00 1.71e-134 PDB 2W3B "Human Dihydrofolate Reductase Complexed With Nadph And A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5-" 100.00 187 100.00 100.00 1.71e-134 PDB 2W3M "Human Dihydrofolate Reductase Complexed With Nadph And Folate" 100.00 187 100.00 100.00 1.71e-134 PDB 3EIG "Crystal Structure Of A Methotrexate-Resistant Mutant Of Human Dihydrofolate Reductase" 99.47 186 98.92 99.46 7.64e-132 PDB 3F8Y "Correlations Of Human Dihydrofolate Reductase With Structural Data For Human Active Site Mutant Enzyme Complexes" 100.00 187 99.47 100.00 8.55e-134 PDB 3F8Z "Human Dihydrofolate Reductase Structural Data With Active Site Mutant Enzyme Complexes" 100.00 187 98.93 99.47 4.92e-133 PDB 3F91 "Structural Data For Human Active Site Mutant Enzyme Complexes" 100.00 187 98.93 98.93 1.97e-132 PDB 3FS6 "Correlations Of Inhibitor Kinetics For Pneumocystis Jirovecii And Human Dihydrofolate Reductase With Structural Data For Human " 100.00 187 100.00 100.00 1.71e-134 PDB 3GHC "Design, Synthesis, And X-Ray Crystal Structure Of Classical And Nonclassical 2-Amino-4-Oxo-5-Substituted-6-Thieno[2,3- D]pyrimi" 99.47 186 98.92 99.46 3.92e-132 PDB 3GHV "Human Dihydrofolate Reductase Q35kN64F DOUBLE MUTANT INHIBITOR Complex" 99.47 186 98.92 99.46 1.20e-131 PDB 3GHW "Human Dihydrofolate Reductase Inhibitor Complex" 99.47 186 100.00 100.00 1.38e-133 PDB 3GI2 "Human Dihydrofolate Reductase Q35k Mutant Inhibitor Complex" 100.00 187 99.47 100.00 8.55e-134 PDB 3GYF "Human Dhfr With Z-Isomer In Orthorhombic Lattice" 100.00 187 100.00 100.00 1.71e-134 PDB 3L3R "Structural, Computational And Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii And" 99.47 186 99.46 100.00 5.36e-133 PDB 3N0H "Hdhfr Double Mutant Q35sN64F TRIMETHOPRIM BINARY COMPLEX" 99.47 186 98.92 98.92 1.79e-131 PDB 3NTZ "Design, Synthesis, Biological Evaluation And X-Ray Crystal Structures Of Novel Classical 6,5,6-Tricyclicbenzo[4,5]thieno[2,3-D]" 99.47 186 100.00 100.00 1.38e-133 PDB 3NU0 "Design, Synthesis, Biological Evaluation And X-ray Crystal Structure Of Novel Classical 6,5,6-tricyclicbenzo[4,5]thieno[2,3-d]p" 99.47 186 100.00 100.00 1.38e-133 PDB 3NXO "Perferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" 99.47 186 99.46 100.00 2.55e-133 PDB 3NXR "Perferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" 99.47 186 100.00 100.00 1.38e-133 PDB 3NXT "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E-And Z-Isomers Of A Se" 99.47 186 100.00 100.00 1.38e-133 PDB 3NXV "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" 99.47 186 100.00 100.00 1.38e-133 PDB 3NXX "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alternate Binding Modes Observed For The E- And Z-Isomers Of A S" 99.47 186 100.00 100.00 1.38e-133 PDB 3NXY "Preferential Selection Of Isomer Binding From Chiral Mixtures: Alernate Binding Modes Observed Fro The E- And Z-Isomers Of A Se" 99.47 186 100.00 100.00 1.38e-133 PDB 3NZD "Structural Analysis Of Pneumocystis Carinii And Human Dhfr Complexes With Nadph And A Series Of Five 5-(Omega-Carboxy(Alkyloxy(" 99.47 186 100.00 100.00 1.38e-133 PDB 3OAF "Structural And Kinetic Data For Antifolate Interactions Against Pneumocystis Jirovecii, Pneumocystis Carinii And Human Dihydrof" 99.47 186 98.92 98.92 1.79e-131 PDB 3S3V "Human Dihydrofolate Reductase Q35kN64F DOUBLE MUTANT BINARY COMPLEX With Trimethoprim" 99.47 186 98.92 99.46 1.20e-131 PDB 3S7A "Human Dihydrofolate Reductase Binary Complex With Pt684" 99.47 186 100.00 100.00 1.38e-133 PDB 4DDR "Human Dihydrofolate Reductase Complexed With Nadph And P218" 99.47 186 100.00 100.00 1.38e-133 PDB 4G95 "Hdhfr-oag Binary Complex" 99.47 186 100.00 100.00 1.38e-133 PDB 4KAK "Crystal Structure Of Human Dihydrofolate Reductase Complexed With Nadph And 6-ethyl-5-[(3s)-3-[3-methoxy-5-(pyridine-4-yl)pheny" 99.47 186 100.00 100.00 1.38e-133 PDB 4KBN "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3-(3,5- Pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4" 99.47 186 100.00 100.00 1.38e-133 PDB 4KD7 "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3- Methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-pyrimidi" 99.47 186 100.00 100.00 1.38e-133 PDB 4KEB "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3- Methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-" 99.47 186 100.00 100.00 1.38e-133 PDB 4KFJ "Human Dihydrofolate Reductase Complexed With Nadph And 5-{3-[3- Methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-" 99.47 186 100.00 100.00 1.38e-133 PDB 4M6J "Crystal Structure Of Human Dihydrofolate Reductase (dhfr) Bound To Nadph" 100.00 187 100.00 100.00 1.71e-134 PDB 4M6K "Crystal Structure Of Human Dihydrofolate Reductase (dhfr) Bound To Nadp+ And Folate" 100.00 187 100.00 100.00 1.71e-134 PDB 4M6L "Crystal Structure Of Human Dihydrofolate Reductase (dhfr) Bound To Nadp+ And 5,10-dideazatetrahydrofolic Acid" 100.00 187 100.00 100.00 1.71e-134 PDB 4QHV "Crystal Structure Of Human Dihydrofolate Reductase As Complex With Pyridopyrimidine 22 (n~6~-methyl-n~6~-[4-(propan-2-yl) Pheny" 99.47 186 100.00 100.00 1.38e-133 PDB 4QJC "Human Dihydrofolate Reductase Ternary Complex With Nadph And Inhibitor 26 (n~6~-methyl-n~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d" 99.47 186 100.00 100.00 1.38e-133 DBJ BAG35526 "unnamed protein product [Homo sapiens]" 100.00 187 100.00 100.00 1.71e-134 DBJ BAG56693 "unnamed protein product [Homo sapiens]" 72.19 135 100.00 100.00 3.20e-92 DBJ BAG59770 "unnamed protein product [Homo sapiens]" 65.78 129 100.00 100.00 2.28e-83 DBJ BAJ20267 "dihydrofolate reductase [synthetic construct]" 100.00 187 100.00 100.00 1.71e-134 EMBL CAA23765 "unnamed protein product [Homo sapiens]" 100.00 187 100.00 100.00 1.71e-134 EMBL CAA25409 "dihydrofolate reductase [Homo sapiens]" 100.00 187 100.00 100.00 1.71e-134 GB AAA58484 "dihydrofolate reductase (EC 1.5.1.3) [Homo sapiens]" 100.00 187 100.00 100.00 1.71e-134 GB AAA58485 "dihydrofolate reductase [Homo sapiens]" 100.00 187 100.00 100.00 1.71e-134 GB AAH00192 "Dihydrofolate reductase [Homo sapiens]" 100.00 187 100.00 100.00 1.71e-134 GB AAH03584 "DHFR protein [Homo sapiens]" 100.00 187 100.00 100.00 1.71e-134 GB AAH70280 "Dihydrofolate reductase [Homo sapiens]" 100.00 187 99.47 100.00 5.96e-134 PRF 0905195A reductase,dihydrofolate 99.47 186 100.00 100.00 1.38e-133 PRF 0906214A reductase,dihydrofolate 99.47 186 98.39 99.46 1.54e-131 REF NP_000782 "dihydrofolate reductase isoform 1 [Homo sapiens]" 100.00 187 100.00 100.00 1.71e-134 REF NP_001277283 "dihydrofolate reductase isoform 2 [Homo sapiens]" 72.19 135 100.00 100.00 3.20e-92 REF NP_001277286 "dihydrofolate reductase isoform 3 [Homo sapiens]" 65.78 129 100.00 100.00 2.28e-83 REF XP_001099963 "PREDICTED: dihydrofolate reductase, partial [Macaca mulatta]" 100.00 207 97.33 98.40 5.02e-131 REF XP_001110551 "PREDICTED: dihydrofolate reductase [Macaca mulatta]" 100.00 262 97.86 98.93 2.43e-132 SP P00374 "RecName: Full=Dihydrofolate reductase" 100.00 187 100.00 100.00 1.71e-134 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant $DHFR 'E. coli' 562 Bacteria . Escherichia coli W3110 trpA33 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $DHFR 'recombinant technology' . Escherichia coli . pMONDHFR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'potassium phosphate' 50 mM . . 'natural abundance' EDTA 0.1 mM . . 'natural abundance' DTT 3 mM . . 'natural abundance' 'sodium azide' 5 mM . . 'natural abundance' $DHFR 0.89 mM . . '[U-100% 19F-tryptophan]' urea . M 0 5 'natural abundance' H2O 85 % . . 'natural abundance' D2O 15 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_KALEIDAGRAPH _Saveframe_category software _Name KaleidaGraph _Version . loop_ _Vendor _Address _Electronic_address 'Synergy Software, Reading, PA' . . stop_ loop_ _Task 'exponential fits' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXR-500 _Field_strength 470.3 _Details 'Nalorac Proton/Fluorine probe' save_ ############################# # NMR applied experiments # ############################# save_19F_NMR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '19F NMR' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . pH pressure 1 . atm temperature 295 . K stop_ save_