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- PDB-6wh9: Ketoreductase from module 1 of the 6-deoxyerythronolide B synthas... -

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Basic information

Entry
Database: PDB / ID: 6wh9
TitleKetoreductase from module 1 of the 6-deoxyerythronolide B synthase (KR1) in complex with antibody fragment (Fab) 1D10
Components
  • 1D10 (Fab heavy chain)
  • 1D10 (Fab light chain)
  • KR1
KeywordsOXIDOREDUCTASE/IMMUNE SYSTEM / ketoreductase / antibody fragment / OXIDOREDUCTASE-IMMUNE SYSTEM complex
Function / homology
Function and homology information


6-deoxyerythronolide-B synthase / erythronolide synthase activity / macrolide biosynthetic process / DIM/DIP cell wall layer assembly / fatty acid synthase activity / phosphopantetheine binding / 3-oxoacyl-[acyl-carrier-protein] synthase activity / antibiotic biosynthetic process / fatty acid biosynthetic process / plasma membrane / cytoplasm
Similarity search - Function
PKS_PP_betabranch / Polyketide synthase, ketoreductase domain / KR domain / Malonyl-CoA ACP transacylase, ACP-binding / Polyketide synthase, C-terminal extension / Ketoacyl-synthetase C-terminal extension / PKS_KR / Acyl transferase domain superfamily / Acyl transferase / Acyl transferase domain ...PKS_PP_betabranch / Polyketide synthase, ketoreductase domain / KR domain / Malonyl-CoA ACP transacylase, ACP-binding / Polyketide synthase, C-terminal extension / Ketoacyl-synthetase C-terminal extension / PKS_KR / Acyl transferase domain superfamily / Acyl transferase / Acyl transferase domain / Acyl transferase domain in polyketide synthase (PKS) enzymes. / Acyl transferase/acyl hydrolase/lysophospholipase / Ketosynthase family 3 (KS3) domain profile. / Polyketide synthase, phosphopantetheine-binding domain / Phosphopantetheine attachment site / Beta-ketoacyl synthase / Beta-ketoacyl synthase, active site / Ketosynthase family 3 (KS3) active site signature. / Polyketide synthase, beta-ketoacyl synthase domain / Beta-ketoacyl synthase, N-terminal / Beta-ketoacyl synthase, C-terminal / Beta-ketoacyl synthase, N-terminal domain / Beta-ketoacyl synthase, C-terminal domain / Thiolase-like / Phosphopantetheine attachment site / Phosphopantetheine attachment site. / Phosphopantetheine attachment site / ACP-like superfamily / Carrier protein (CP) domain profile. / Phosphopantetheine binding ACP domain / NAD(P)-binding domain superfamily
Similarity search - Domain/homology
6-deoxyerythronolide-B synthase EryA1, modules 1 and 2 / EryAI
Similarity search - Component
Biological speciesSaccharopolyspora erythraea (bacteria)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.75 Å
AuthorsCogan, D.P. / Mathews, I.I. / Khosla, C.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM087934 United States
CitationJournal: J.Am.Chem.Soc. / Year: 2020
Title: Antibody Probes of Module 1 of the 6-Deoxyerythronolide B Synthase Reveal an Extended Conformation During Ketoreduction.
Authors: Cogan, D.P. / Li, X. / Sevillano, N. / Mathews, I.I. / Matsui, T. / Craik, C.S. / Khosla, C.
History
DepositionApr 7, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 9, 2020Provider: repository / Type: Initial release
Revision 1.1Sep 16, 2020Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.2Oct 18, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
G: KR1
E: 1D10 (Fab heavy chain)
F: 1D10 (Fab light chain)
B: 1D10 (Fab heavy chain)
C: 1D10 (Fab light chain)
H: 1D10 (Fab heavy chain)
I: 1D10 (Fab light chain)
D: KR1
A: KR1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)305,29416
Polymers304,6219
Non-polymers6727
Water2,630146
1
G: KR1
B: 1D10 (Fab heavy chain)
C: 1D10 (Fab light chain)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)101,8296
Polymers101,5403
Non-polymers2883
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5980 Å2
ΔGint-71 kcal/mol
Surface area36070 Å2
MethodPISA
2
E: 1D10 (Fab heavy chain)
F: 1D10 (Fab light chain)
D: KR1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)101,8296
Polymers101,5403
Non-polymers2883
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6370 Å2
ΔGint-69 kcal/mol
Surface area36760 Å2
MethodPISA
3
H: 1D10 (Fab heavy chain)
I: 1D10 (Fab light chain)
A: KR1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)101,6364
Polymers101,5403
Non-polymers961
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5950 Å2
ΔGint-44 kcal/mol
Surface area35460 Å2
MethodPISA
Unit cell
Length a, b, c (Å)186.030, 114.810, 186.140
Angle α, β, γ (deg.)90.000, 96.530, 90.000
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11G
21A
31D
12E
22B
32H
13F
23C
33I

NCS domain segments:

Component-ID: 1 / Refine code: 4

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11ASPASPGLUGLUGA1448 - 19095 - 466
21ASPASPGLUGLUAI1448 - 19095 - 466
31ASPASPGLUGLUDH1448 - 19095 - 466
12ALAALALYSLYSEB2 - 2242 - 224
22ALAALALYSLYSBD2 - 2242 - 224
32ALAALALYSLYSHF2 - 2242 - 224
13GLNGLNCYSCYSFC16 - 23016 - 230
23GLNGLNCYSCYSCE16 - 23016 - 230
33GLNGLNCYSCYSIG16 - 23016 - 230

NCS ensembles :
ID
1
2
3

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Components

#1: Protein KR1 / 6-deoxyerythronolide B synthase


Mass: 50888.957 Da / Num. of mol.: 3 / Fragment: module 1 (UNP residues 1448-1928)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharopolyspora erythraea (bacteria) / Gene: eryAI / Plasmid: pAYC59 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q5UNP6, UniProt: Q03131*PLUS
#2: Antibody 1D10 (Fab heavy chain)


Mass: 26135.020 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli BL21(DE3) (bacteria)
#3: Antibody 1D10 (Fab light chain)


Mass: 24516.455 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli BL21(DE3) (bacteria)
#4: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO4
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 146 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.24 Å3/Da / Density % sol: 62.02 %
Crystal growTemperature: 285.15 K / Method: vapor diffusion, hanging drop / pH: 7.5 / Details: 1.9 M ammonium sulfate, 0.1 M Tris, pH 7.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL14-1 / Wavelength: 1.19499 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Nov 19, 2019
RadiationMonochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.19499 Å / Relative weight: 1
ReflectionResolution: 2.75→92.6 Å / Num. obs: 95801 / % possible obs: 97.6 % / Redundancy: 14 % / CC1/2: 1 / Rmerge(I) obs: 0.071 / Rpim(I) all: 0.02 / Rrim(I) all: 0.074 / Net I/σ(I): 23.4
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) all% possible all
2.75-2.9413.80.994140530.9130.2771.03299.9
8.82-92.4314.30.03431770.9990.0090.03599.7

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Processing

Software
NameVersionClassification
REFMAC5.8.0258refinement
Aimless0.7.4data scaling
PDB_EXTRACT3.25data extraction
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 2FR0

2fr0


Resolution: 2.75→39.59 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.922 / SU B: 39.716 / SU ML: 0.354 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.664 / ESU R Free: 0.342 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
RfactorNum. reflection% reflectionSelection details
Rfree0.2709 5043 5 %RANDOM
Rwork0.2283 ---
obs0.2305 95801 99.58 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 236.15 Å2 / Biso mean: 97.859 Å2 / Biso min: 30 Å2
Baniso -1Baniso -2Baniso -3
1-2.07 Å20 Å20.9 Å2
2---1.28 Å20 Å2
3----0.97 Å2
Refinement stepCycle: final / Resolution: 2.75→39.59 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19245 0 35 146 19426
Biso mean--113.5 70.83 -
Num. residues----2635
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0060.01319709
X-RAY DIFFRACTIONr_bond_other_d0.0010.01717929
X-RAY DIFFRACTIONr_angle_refined_deg1.5461.63926953
X-RAY DIFFRACTIONr_angle_other_deg1.1971.56841394
X-RAY DIFFRACTIONr_dihedral_angle_1_deg8.41252616
X-RAY DIFFRACTIONr_dihedral_angle_2_deg31.53921.408852
X-RAY DIFFRACTIONr_dihedral_angle_3_deg21.212152820
X-RAY DIFFRACTIONr_dihedral_angle_4_deg19.49515126
X-RAY DIFFRACTIONr_chiral_restr0.0630.22644
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0222516
X-RAY DIFFRACTIONr_gen_planes_other0.0020.024130
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-IDDom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
11G5955MEDIUM POSITIONAL0.710.5
12A5955MEDIUM POSITIONAL0.730.5
13D5955MEDIUM POSITIONAL0.690.5
11G5955MEDIUM THERMAL7.912
12A5955MEDIUM THERMAL9.642
13D5955MEDIUM THERMAL7.662
21E2964MEDIUM POSITIONAL0.890.5
22B2964MEDIUM POSITIONAL0.920.5
23H2964MEDIUM POSITIONAL0.790.5
21E2964MEDIUM THERMAL11.082
22B2964MEDIUM THERMAL7.12
23H2964MEDIUM THERMAL7.242
31F2914MEDIUM POSITIONAL0.80.5
32C2914MEDIUM POSITIONAL0.70.5
33I2914MEDIUM POSITIONAL0.810.5
31F2914MEDIUM THERMAL5.612
32C2914MEDIUM THERMAL5.232
33I2914MEDIUM THERMAL5.272
LS refinement shellResolution: 2.75→2.821 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.443 363 -
Rwork0.435 6895 -
all-7258 -
obs--97.59 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
14.2396-2.06240.82375.33911.32391.52480.56650.9695-0.0853-0.5311-0.72611.08010.0376-0.33970.15960.22720.4797-0.19051.4277-0.21940.418161.324-30.82413.22
21.52241.6252-0.41531.84650.14044.1737-0.17540.44920.0811-0.21910.2010.1528-0.0428-0.5499-0.02550.09870.2746-0.13581.5441-0.37670.238266.843-30.13912.382
32.71330.7878-2.05310.2418-0.57991.5751-0.5696-0.646-0.9549-0.2608-0.1823-0.2640.30850.45720.75190.83930.20270.12431.2806-0.12590.749280.743-28.6544.961
43.15171.7893-0.0571.64481.49863.8225-0.03110.1029-0.1482-0.19680.4801-0.2222-0.49810.7688-0.4490.11990.06410.2040.83990.06830.845990.928-12.04235.829
51.53650.1986-0.7150.44250.79682.40170.53720.8428-0.08660.0021-0.0813-0.1832-0.3937-0.4002-0.45590.27740.48090.11381.27120.10190.508779.059-17.04125.819
645.448123.15033.964730.8402-6.79234.43712.7067-0.7053-1.48061.8735-1.4421.6932-0.04080.4226-1.26470.37980.1633-0.05810.7594-0.13920.899187.667-40.87426.545
71.5939-2.6271-1.34799.27883.78371.63410.59930.2141-0.2697-1.7677-0.0986-1.8711-0.7594-0.1367-0.50070.41940.35140.25611.4996-0.20421.132289.059-31.76816.825
82.75053.0293-3.14573.4199-3.17157.61530.04540.05090.2927-0.0382-0.13730.5096-0.3054-0.75120.09180.09530.2331-0.16820.7397-0.18480.675410.361-9.58752.828
95.06271.57922.07990.56321.560812.9587-0.0285-0.3081-0.01920.0281-0.1346-0.01490.3883-0.37160.16310.36450.0797-0.04260.5444-0.11990.607620.155-18.00957.67
108.4937-0.8963.98190.1668-0.02147.73590.0530.2233-0.07150.0307-0.24410.06121.2709-0.47820.19110.37690.00290.02720.9096-0.37210.688912.135-23.18848.531
111.1252-0.2501-0.35566.6073-2.66751.78740.0631-0.17030.1538-0.2897-0.33110.17540.2764-0.44340.2680.1517-0.17730.01421.0762-0.39720.71998.676-17.09856.217
120.4272-0.5592-0.29450.78790.19712.2651-0.02430.1525-0.10750.0285-0.32920.2268-0.0839-0.11910.35340.02450.0019-0.03240.7324-0.14770.673818.998-9.98867.249
130.45960.82461.12813.83262.67472.9608-0.0344-0.16060.2073-0.0478-0.53820.6033-0.1161-0.42710.57260.19380.154-0.00140.6043-0.12120.715320.107-2.17288.048
142.20570.80080.59892.04682.21364.4478-0.2094-0.0380.21390.1465-0.06520.43630.1094-0.0080.27460.15210.18280.05040.5636-0.07550.652919.573-4.39591.195
150.08510.2434-0.01052.72591.01080.89410.04320.1205-0.07120.116-0.18810.01480.11740.01550.14480.21420.1765-0.05310.633-0.04380.636836.474-17.2353.03
162.5317-1.5902-3.21091.01932.01719.264-0.17450.12240.22450.1862-0.0272-0.11560.0388-0.14610.20170.38330.0798-0.07450.5324-0.02990.572129.648-7.25452.04
170.3712-0.3073-0.72190.6522-0.57316.7076-0.05630.3521-0.17390.3321-0.26050.2123-0.34070.17350.31680.32220.1487-0.0330.8084-0.06770.667336.791-6.46747.024
182.5237-0.138-2.04527.60994.97736.5790.08950.17610.18190.1049-0.0145-0.09060.0113-0.2147-0.0750.25050.197-0.07520.5584-0.00010.529439.351-7.93855.632
191.07060.13480.33020.03310.05641.83540.1015-0.0576-0.07040.0151-0.0390.0868-0.04650.0057-0.06250.18130.1398-0.06250.572-0.06930.701231.73-13.97375.232
2089.0608-14.3153.650227.417-3.19050.41990.7680.09132.3839-0.5691-0.8803-0.46060.0850.08010.11220.4476-0.07050.23030.6609-0.2060.558532.67-27.99887.995
212.33662.58-1.52693.1958-2.75394.63140.21-0.0036-0.07770.2467-0.12690.0609-0.07180.2286-0.08310.24240.17420.03080.5071-0.06560.620332.162-15.35788.496
2215.262.6177-4.74721.04860.91886.51240.51020.58651.31880.17760.04070.1795-0.0205-0.2555-0.5510.935-0.1994-0.29940.5911-0.23340.504747.511-16.848-13.392
232.2014-0.7959-0.22171.26-0.20152.2685-0.19480.0723-0.46320.2314-0.04510.38390.0619-0.35930.23990.7545-0.25580.20310.5609-0.2520.257320.493-47.01-12.014
244.6306-1.61850.22890.60030.15213.4776-0.05990.0585-0.26480.1309-0.09730.0861-0.1082-0.38110.15720.7895-0.3195-0.04830.5159-0.27080.313730.306-40.208-16.603
257.6997-3.64925.21577.65015.483614.23880.8503-0.4134-0.15430.1775-0.1211-0.34891.3336-0.6414-0.72920.8767-0.2170.18520.5990.04580.509728.612-44.817-0.329
269.19817.6224-6.12338.4096-6.37324.8974-0.5687-0.236-0.03761.12180.1672-0.5326-0.5596-0.1660.40151.4188-0.044-0.17140.7316-0.50090.380637.362-30.136-5.511
270.92190.1239-1.1290.6756-0.08561.6180.0692-0.0338-0.02950.375-0.1889-0.2107-0.37240.14980.11970.6654-0.3149-0.28350.4745-0.14130.476150.992-32.983-28.596
286.3330.5428-3.02592.9934-1.431.92880.26650.05760.79141.2861-0.0138-0.1486-0.7291-0.0341-0.25271.1887-0.1085-0.18530.3889-0.22540.313839.697-20.162-15.969
293.1682.761-3.22355.7432-6.94818.8749-0.2362-0.56860.24550.0856-0.1125-0.1693-0.4748-0.37160.34870.52750.3358-0.0960.6591-0.23430.545222.932-28.323-54.255
301.5913-0.25630.50160.30440.54171.7248-0.18530.05170.0471-0.148-0.18850.1625-0.6257-0.20630.37390.6706-0.0152-0.1330.423-0.20940.600630.731-28.807-55.262
3124.0469.9762-2.06294.2146-0.85680.20650.5903-0.8234-2.92020.2609-0.6673-1.0811-0.14140.07590.0771.14720.08080.61571.4009-0.42611.532830.285-51.766-99.967
328.18995.48144.79597.14150.91574.32430.0418-0.53740.31620.2714-0.0440.5146-0.1318-0.52340.00220.0456-0.00540.20580.5357-0.2851.255123.227-40.562-84.521
336.12516.16327.92299.74925.888611.5098-0.00520.17150.05710.033-0.01570.29170.03590.18880.02090.0667-0.16210.23060.5119-0.37121.143725.558-41.542-88.917
3425.902423.94492.650122.41292.4550.2964-1.69020.91861.4154-1.86111.37471.2605-0.17640.12240.31550.7902-0.32130.03871.23850.13391.187716.852-34.832-83.808
3520.2031-4.6269-11.73151.19013.217911.11810.33990.5528-0.0543-0.21560.02540.1563-0.75730.209-0.36530.63950.0735-0.12250.4080.09050.767120.65-37.348-95.75
3612.867620.281713.029241.451622.808913.7391-0.57350.35180.0531-2.15990.6306-0.4526-0.8830.3514-0.05710.424-0.1570.05240.5111-0.00130.63851.082-36.215-53.056
371.1493-0.01080.29371.27290.53681.60130.0215-0.0771-0.04220.0503-0.1189-0.0363-0.1801-0.06570.09740.2631-0.1227-0.05730.584-0.06280.591138.362-48.797-52.007
380.22870.2360.76913.7922-2.9346.7588-0.0672-0.19040.0244-1.06850.0232-0.2660.8893-1.0110.0440.32740.03-0.03780.6522-0.03990.567534.255-46.749-87.467
391.50083.2495-3.0279.5739-6.93796.17680.1422-0.0322-0.1040.5651-0.3711-0.1987-0.26550.13060.2290.3599-0.107-0.07030.6198-0.15490.555835.021-45.162-84.132
4011.01382.0657-0.80787.2645-7.65668.253-0.64370.3-0.27970.3559-0.1467-0.7856-0.46550.15260.79040.2126-0.0149-0.05910.6215-0.0610.748546.111-43.435-87.164
414.80975.2572-3.311112.196-3.91212.55090.5605-0.08050.14650.053-0.4169-0.0141-0.05260.0694-0.14360.5166-0.1032-0.06330.5125-0.10680.466837.046-41.054-82.883
420.5923-0.26250.65093.367-2.74318.56580.4515-0.1775-0.0282-0.29-0.0789-0.289-0.1140.3897-0.37260.49450.00560.02840.5589-0.01650.528242.976-45.086-93.374
432.80791.6270.57873.32990.78251.1869-0.24840.82560.2195-0.0830.2571-0.1348-0.133-0.272-0.00860.42620.1229-0.24081.0463-0.11540.188121.082-7.3879.859
445.59251.3334-3.27640.8127-0.96862.0221-0.1359-0.0229-0.0130.04870.07390.1061-0.02180.0730.0620.40110.0973-0.34120.7363-0.05440.453523.7131.31119.518
450.9131-0.39510.47520.43380.00431.4083-0.1173-0.08220.1556-0.24160.317-0.01670.0326-0.1008-0.19970.598-0.1145-0.34860.9152-0.17890.32420.018-12.80412.264
461.0405-1.02421.96795.1285-1.07974.02710.4103-0.0787-0.1299-0.3604-0.31850.35550.5676-0.2189-0.09170.4727-0.0456-0.16770.486-0.29980.733626.269-41.96835.263
470.10260.0611-0.04230.2104-0.60012.4792-0.13120.15780.0531-0.18660.0904-0.08630.3590.03160.04080.33130.034-0.11060.8478-0.3660.553128.411-26.82526.339
483.35793.5156-1.07863.7148-1.12570.3483-0.24290.1943-0.2877-0.14160.1125-0.08830.1024-0.03480.13041.28080.03980.24781.2305-0.16442.04472.623-25.18729.693
498.02444.39540.67252.6752-0.38442.3017-0.57050.8121-0.9097-0.55270.5516-0.44090.4596-0.39240.01890.7096-0.3577-0.32481.0697-0.39030.639.444-29.31517.701
501.9311-0.88134.20627.1673-4.720310.4073-0.3034-0.4652-0.1458-0.42430.2944-0.2269-0.2847-1.03450.00910.53010.21350.16440.5512-0.16870.788365.73-41.52551.445
514.6206-0.1143.18160.12550.02347.53110.04610.2041-0.7916-0.1391-0.2322-0.02620.64710.17660.18610.35860.32640.03950.5062-0.11960.730175.034-42.30952.246
521.8374-0.43260.99610.99160.82752.1611-0.18760.0985-0.1514-0.0031-0.01320.09870.07450.35120.20080.22250.2182-0.01730.5744-0.05210.708776.684-35.20352.537
536.2236-5.245-3.82154.89511.91646.5148-0.2772-0.0013-0.47210.3562-0.03060.24380.2166-0.14860.30770.5387-0.0481-0.05490.31660.12140.730164.547-35.65990.887
5417.4022-11.3382-4.76157.39333.10431.30550.29980.8396-1.1617-0.2124-0.59280.728-0.1104-0.22910.2930.4444-0.03670.03110.50560.03970.655373.331-41.03677.466
557.92821.8616-6.04484.1806-3.59695.8844-0.003-0.49610.0541-0.10250.070.09280.09150.2255-0.06710.3424-0.0469-0.07420.40920.06090.59960.817-37.53981.838
564.0483-2.0986-1.82983.3052-0.02893.1210.10030.0561-0.4130.102-0.04660.28490.2664-0.3163-0.05370.21410.0004-0.06080.36740.08860.714861.233-40.51688.916
5733.5528-2.1577-19.77351.9824-1.400515.7747-0.336-1.38630.50420.05480.281-0.23380.40860.77140.0550.430.08150.05120.49470.04060.633177.684-14.85554.179
582.6694-0.4578-2.16341.196-0.02841.90470.1580.2740.01730.0676-0.1984-0.1339-0.1302-0.1220.04040.16570.1185-0.10.6283-0.01230.631564.011-17.29653.841
599.9388-0.0923-1.25142.471-3.25984.68940.24060.6624-0.57590.0045-0.22270.1466-0.1238-0.1624-0.01780.22260.148-0.07920.7235-0.17160.611957.322-23.39947.065
604.2764-1.0749-1.74621.1159-0.89572.8221-0.04530.0959-0.23630.0489-0.10190.013-0.05850.05790.14730.21810.0684-0.08380.4923-0.04690.676162.757-17.88455.839
611.15980.61740.5480.42550.9145.1019-0.1157-0.45320.1116-0.0368-0.25240.0414-0.4962-0.38840.36810.43930.1522-0.2470.270.00280.807266.624-24.75887.747
6210.8882-0.27827.12241.1894-0.56067.299-0.36250.70210.16150.50770.180.1435-0.85790.29050.18250.41890.0709-0.05540.29790.04040.664265.616-24.63278.967
639.8859-2.20834.83410.5766-0.61065.4439-0.6311-0.62740.52070.04560.1978-0.1709-1.0819-0.02820.43320.68540.0608-0.2120.1773-0.06920.613669.356-20.44992.935
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1448 - 1541
2X-RAY DIFFRACTION2A1542 - 1641
3X-RAY DIFFRACTION3A1642 - 1653
4X-RAY DIFFRACTION4A1664 - 1731
5X-RAY DIFFRACTION5A1732 - 1842
6X-RAY DIFFRACTION6A1855 - 1861
7X-RAY DIFFRACTION7A1862 - 1909
8X-RAY DIFFRACTION8B2 - 36
9X-RAY DIFFRACTION9B37 - 51
10X-RAY DIFFRACTION10B52 - 71
11X-RAY DIFFRACTION11B72 - 95
12X-RAY DIFFRACTION12B96 - 143
13X-RAY DIFFRACTION13B144 - 174
14X-RAY DIFFRACTION14B175 - 226
15X-RAY DIFFRACTION15C16 - 55
16X-RAY DIFFRACTION16C56 - 69
17X-RAY DIFFRACTION17C70 - 85
18X-RAY DIFFRACTION18C86 - 102
19X-RAY DIFFRACTION19C103 - 170
20X-RAY DIFFRACTION20C171 - 176
21X-RAY DIFFRACTION21C177 - 230
22X-RAY DIFFRACTION22D1446 - 1458
23X-RAY DIFFRACTION23D1459 - 1537
24X-RAY DIFFRACTION24D1538 - 1613
25X-RAY DIFFRACTION25D1614 - 1628
26X-RAY DIFFRACTION26D1629 - 1662
27X-RAY DIFFRACTION27D1663 - 1859
28X-RAY DIFFRACTION28D1860 - 1910
29X-RAY DIFFRACTION29E2 - 31
30X-RAY DIFFRACTION30E32 - 134
31X-RAY DIFFRACTION31E135 - 144
32X-RAY DIFFRACTION32E145 - 179
33X-RAY DIFFRACTION33E180 - 203
34X-RAY DIFFRACTION34E205 - 213
35X-RAY DIFFRACTION35E214 - 226
36X-RAY DIFFRACTION36F14 - 20
37X-RAY DIFFRACTION37F21 - 124
38X-RAY DIFFRACTION38F125 - 146
39X-RAY DIFFRACTION39F148 - 162
40X-RAY DIFFRACTION40F163 - 172
41X-RAY DIFFRACTION41F173 - 203
42X-RAY DIFFRACTION42F204 - 230
43X-RAY DIFFRACTION43G1448 - 1509
44X-RAY DIFFRACTION44G1510 - 1541
45X-RAY DIFFRACTION45G1542 - 1663
46X-RAY DIFFRACTION46G1664 - 1722
47X-RAY DIFFRACTION47G1723 - 1842
48X-RAY DIFFRACTION48G1843 - 1861
49X-RAY DIFFRACTION49G1862 - 1910
50X-RAY DIFFRACTION50H2 - 12
51X-RAY DIFFRACTION51H13 - 36
52X-RAY DIFFRACTION52H37 - 124
53X-RAY DIFFRACTION53H125 - 153
54X-RAY DIFFRACTION54H154 - 158
55X-RAY DIFFRACTION55H159 - 182
56X-RAY DIFFRACTION56H183 - 224
57X-RAY DIFFRACTION57I15 - 21
58X-RAY DIFFRACTION58I22 - 61
59X-RAY DIFFRACTION59I62 - 80
60X-RAY DIFFRACTION60I81 - 130
61X-RAY DIFFRACTION61I131 - 172
62X-RAY DIFFRACTION62I173 - 196
63X-RAY DIFFRACTION63I197 - 230

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