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- PDB-3sud: Crystal structure of NS3/4A protease in complex with MK-5172 -

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Basic information

Entry
Database: PDB / ID: 3sud
TitleCrystal structure of NS3/4A protease in complex with MK-5172
ComponentsNS3 protease, NS4A protein
KeywordsHYDROLASE/INHIBITOR / drug resistance / drug design / Protease inhibitors / HCV / serine protease / VIRAL PROTEIN / HYDROLASE-INHIBITOR complex
Function / homology
Function and homology information


host cell mitochondrial membrane / host cell lipid droplet / symbiont-mediated transformation of host cell / symbiont-mediated suppression of host TRAF-mediated signal transduction / symbiont-mediated perturbation of host cell cycle G1/S transition checkpoint / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of STAT1 activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MAVS activity / ribonucleoside triphosphate phosphatase activity / channel activity / viral nucleocapsid ...host cell mitochondrial membrane / host cell lipid droplet / symbiont-mediated transformation of host cell / symbiont-mediated suppression of host TRAF-mediated signal transduction / symbiont-mediated perturbation of host cell cycle G1/S transition checkpoint / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of STAT1 activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MAVS activity / ribonucleoside triphosphate phosphatase activity / channel activity / viral nucleocapsid / monoatomic ion transmembrane transport / clathrin-dependent endocytosis of virus by host cell / RNA helicase activity / host cell perinuclear region of cytoplasm / host cell endoplasmic reticulum membrane / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / ribonucleoprotein complex / symbiont-mediated activation of host autophagy / serine-type endopeptidase activity / cysteine-type endopeptidase activity / viral RNA genome replication / RNA-directed RNA polymerase activity / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell nucleus / host cell plasma membrane / virion membrane / structural molecule activity / proteolysis / RNA binding / zinc ion binding / ATP binding / membrane
Similarity search - Function
Thrombin, subunit H - #120 / Hepatitus C virus, Non-structural 5a protein, C-terminal / Hepatitis C virus NS5A, 1B domain superfamily / Hepatitis C virus non-structural protein NS2, C-terminal domain / Hepatitis C virus non-structural protein NS2, N-terminal domain / Hepatitis C virus non-structural protein NS2 / HCV NS5a protein C-terminal region / Hepatitis C virus, Non-structural protein NS4b / Hepatitis C virus, Core protein, N-terminal / Hepatitis C virus core protein, chain A superfamily ...Thrombin, subunit H - #120 / Hepatitus C virus, Non-structural 5a protein, C-terminal / Hepatitis C virus NS5A, 1B domain superfamily / Hepatitis C virus non-structural protein NS2, C-terminal domain / Hepatitis C virus non-structural protein NS2, N-terminal domain / Hepatitis C virus non-structural protein NS2 / HCV NS5a protein C-terminal region / Hepatitis C virus, Non-structural protein NS4b / Hepatitis C virus, Core protein, N-terminal / Hepatitis C virus core protein, chain A superfamily / : / Hepatitis C virus non-structural protein NS4b / Hepatitis C virus capsid protein / Hepatitis C virus, Non-structural protein NS2 / Hepatitis C virus, Non-structural 5a protein / Hepatitis C virus, Non-structural 5a protein, domain 1a / Hepatitis C virus non-structural 5a, 1B domain / NS5A domain 1a superfamily / : / Hepatitis C virus non-structural 5a protein membrane anchor / Hepatitis C virus non-structural 5a zinc finger domain / Hepatitis C virus non-structural 5a domain 1b / NS3 RNA helicase, C-terminal helical domain / Hepacivirus nonstructural protein 2 (NS2) protease domain profile. / Hepatitis C virus, Non-structural protein NS4a / Hepatitis C virus non-structural protein NS4a / Hepatitis C virus, Core protein, C-terminal / Hepatitis C virus core protein / Hepatitis C virus, Non-structural protein E2/NS1 / Hepatitis C virus non-structural protein E2/NS1 / Hepatitis C virus, Envelope glycoprotein E1 / Hepatitis C virus envelope glycoprotein E1 / RNA dependent RNA polymerase, hepatitis C virus / Viral RNA dependent RNA polymerase / Hepatitis C virus, NS3 protease, Peptidase S29 / Hepatitis C virus NS3 protease / Hepacivirus/Pegivirus NS3 protease domain profile. / DEAD box, Flavivirus / Flavivirus DEAD domain / helicase superfamily c-terminal domain / Superfamilies 1 and 2 helicase C-terminal domain profile. / Trypsin-like serine proteases / Superfamilies 1 and 2 helicase ATP-binding type-1 domain profile. / DEAD-like helicases superfamily / Helicase, C-terminal / Helicase superfamily 1/2, ATP-binding domain / Thrombin, subunit H / Reverse transcriptase/Diguanylate cyclase domain / RNA-directed RNA polymerase, catalytic domain / RdRp of positive ssRNA viruses catalytic domain profile. / Peptidase S1, PA clan, chymotrypsin-like fold / Peptidase S1, PA clan / DNA/RNA polymerase superfamily / Beta Barrel / P-loop containing nucleoside triphosphate hydrolase / Mainly Beta
Similarity search - Domain/homology
Chem-SUE / Genome polyprotein
Similarity search - Component
Biological speciesHepatitis C virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.96 Å
AuthorsSchiffer, C.A. / Romano, K.P.
CitationJournal: Plos Pathog. / Year: 2012
Title: The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Authors: Romano, K.P. / Ali, A. / Aydin, C. / Soumana, D. / Ozen, A. / Deveau, L.M. / Silver, C. / Cao, H. / Newton, A. / Petropoulos, C.J. / Huang, W. / Schiffer, C.A.
History
DepositionJul 11, 2011Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 19, 2012Provider: repository / Type: Initial release
Revision 1.1Aug 23, 2017Group: Refinement description / Source and taxonomy / Category: entity_src_gen / software
Revision 1.2Nov 8, 2017Group: Refinement description / Category: software
Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.3Dec 11, 2019Group: Advisory / Database references / Structure summary
Category: chem_comp / pdbx_distant_solvent_atoms / struct_ref_seq_dif
Item: _chem_comp.pdbx_synonyms / _struct_ref_seq_dif.details
Revision 1.4Feb 28, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity / pdbx_entity_nonpoly / pdbx_struct_conn_angle / struct_conn / struct_site
Item: _chem_comp.name / _database_2.pdbx_DOI ..._chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: NS3 protease, NS4A protein
B: NS3 protease, NS4A protein
C: NS3 protease, NS4A protein
D: NS3 protease, NS4A protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)89,37513
Polymers85,9494
Non-polymers3,4259
Water3,495194
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A: NS3 protease, NS4A protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,4164
Polymers21,4871
Non-polymers9283
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: NS3 protease, NS4A protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,3203
Polymers21,4871
Non-polymers8322
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: NS3 protease, NS4A protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,3203
Polymers21,4871
Non-polymers8322
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
D: NS3 protease, NS4A protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,3203
Polymers21,4871
Non-polymers8322
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)56.133, 102.698, 73.289
Angle α, β, γ (deg.)90.00, 112.54, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
NS3 protease, NS4A protein


Mass: 21487.330 Da / Num. of mol.: 4
Fragment: NS4A (UNP residues 1674-1688), NS3 (UNP residues 1027-1208)
Mutation: A1027S, P1028G, I1029D, L1039E, L1040E, I1043Q, I1044E, L1047Q, A1066T, C1073S, C1078L, I1098T, P1112Q, S1165A, C1185S, C1679S, V1686I
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Hepatitis C virus / Strain: subtype 1a, BID-V318 / Gene: NS3-NS4A / Plasmid: PET28a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A8DG50
#2: Chemical
ChemComp-SUE / (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide / Grazoprevir, MK-5172


Mass: 766.903 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C38H50N6O9S
#3: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
#4: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 194 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer detailsMK-5172 IS A MACROCYCLIC, PEPTIDOMIMETIC HCV NS3/4A PROTEASE INHIBITOR FROM MERCK. THE DRUG MIMICS ...MK-5172 IS A MACROCYCLIC, PEPTIDOMIMETIC HCV NS3/4A PROTEASE INHIBITOR FROM MERCK. THE DRUG MIMICS THE PEPTIDE BACKBONE OF PROTEINS, ALTHOUGH THE DRUG MOIETIES CANNOT BE SEQUENCED USING AMINO ACID NOMENCLATURE.
Sequence detailsTHE COFACTOR 4A RESIDUES 990-1000 (GLY SER VAL VAL ILE VAL GLY ARG ILE ASN LEU) IN THIS ENTRY ...THE COFACTOR 4A RESIDUES 990-1000 (GLY SER VAL VAL ILE VAL GLY ARG ILE ASN LEU) IN THIS ENTRY CORRESPOND TO RESIDUES NUMBERING 1678-1688 OF DATABASE SEQUENCE REFERENCE (UNP A8DG50). THIS PEPTIDE IS COVALENTLY LINKED TO THE N-TERMINUS OF NS3. C1679S MUTATION WAS ENGINEERED TO PREVENT DISULFIDE FORMATION. THE V1686I AND I1687N WERE ENGINEERED TO OPTIMIZE THE LINKER BETWEEN THE COFACTOR 4A AND NS3.

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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: 2.27 Å3/Da / Density % sol: 45.82 %
Crystal growTemperature: 295 K / Method: hanging drop, vapor diffusion / pH: 6.2
Details: 20-25% PEG 3350, 0.1M MES (pH 6.5), 4% ammonium sulfate, hanging drop, vapor diffusion, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
DetectorDate: Mar 31, 2011
RadiationProtocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
Reflection twin
Crystal-IDIDOperatorDomain-IDFraction
11H, K, L10.548
11-H, -K, H+L20.452
ReflectionResolution: 1.96→50 Å / Num. obs: 50198 / % possible obs: 91.6 % / Redundancy: 2 % / Rmerge(I) obs: 0.066 / Net I/σ(I): 10
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsDiffraction-ID% possible all
1.96-2.031.90.195192.6
2.03-2.111.90.186191.5
2.11-2.211.90.15191.1
2.21-2.321.90.144190.1
2.32-2.471.90.121189.3
2.47-2.661.90.113189.6
2.66-2.9320.096192
2.93-3.352.10.081194.4
3.35-4.222.30.058194.3
4.22-502.40.041191.4

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACT3.1data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.96→36.48 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.91 / Occupancy max: 1 / Occupancy min: 0.25 / SU B: 7.62 / SU ML: 0.124 / SU R Cruickshank DPI: 0.0391 / Cross valid method: THROUGHOUT / ESU R: 0.039 / ESU R Free: 0.036 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.23749 2586 5.2 %RANDOM
Rwork0.184 ---
obs0.18679 47569 91.26 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 23.965 Å2
Baniso -1Baniso -2Baniso -3
1-21.6 Å20 Å21.15 Å2
2---0.31 Å20 Å2
3----21.29 Å2
Refinement stepCycle: LAST / Resolution: 1.96→36.48 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5326 0 225 194 5745
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.025685
X-RAY DIFFRACTIONr_bond_other_d0.0080.023606
X-RAY DIFFRACTIONr_angle_refined_deg1.4292.0067824
X-RAY DIFFRACTIONr_angle_other_deg1.3573.0098851
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.7755762
X-RAY DIFFRACTIONr_dihedral_angle_2_deg30.98322.788165
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.79215760
X-RAY DIFFRACTIONr_dihedral_angle_4_deg17.2861534
X-RAY DIFFRACTIONr_chiral_restr0.1270.2953
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.0216379
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021099
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.4811.53781
X-RAY DIFFRACTIONr_mcbond_other0.1021.51575
X-RAY DIFFRACTIONr_mcangle_it0.8326058
X-RAY DIFFRACTIONr_scbond_it1.27131904
X-RAY DIFFRACTIONr_scangle_it1.9254.51727
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.96→2.012 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.247 191 -
Rwork0.208 3392 -
obs--88.34 %
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)
11.4333-0.156-0.97773.45730.10570.66760.0258-0.12340.02560.1247-0.0098-0.0007-0.01830.0935-0.0160.0368-0.01960.0670.1530.01020.156722.65159.01278.6241
21.43960.62010.02830.26740.01220.0008-0.04270.20.2705-0.0190.06070.11980-0.0038-0.0180.40210.0056-0.03540.3613-0.02810.187513.09173.3328-8.0179
36.66294.40648.36334.85375.446211.01580.3559-0.22770.03080.1972-0.19720.07910.3027-0.0277-0.15870.1031-0.03280.1090.1962-0.03640.143225.65477.2974-0.1285
42.770.4935-1.94260.339-1.29454.94570.3388-0.0895-0.24230.079-0.14250.0533-0.31360.5637-0.19630.1608-0.0210.02870.1938-0.02210.208628.628815.640710.7462
50.6050.86010.52281.23020.72921.8018-0.04560.00930.0109-0.08640.011-0.02140.1810.09680.03460.07550.00750.08230.1330.00910.185220.7198.04276.0747
60.8869-0.0476-0.33941.5460.14050.48810.06180.10080.0865-0.0612-0.02090.06750.0750.0108-0.04090.0657-0.02070.03540.13740.01050.120412.44716.99918.5068
71.34810.55840.82840.5301-0.24571.68060.0083-0.00510.02270.03310.05160.0276-0.0358-0.1289-0.05990.07240.01310.0270.122400.140914.26364.297615.5054
81.48710.4895-1.1572.3373-1.13751.27160.0653-0.01190.04670.1183-0.0107-0.1214-0.20560.007-0.05460.1421-0.01250.06740.1202-0.02930.11115.808811.827517.8696
90.02830.001-0.04660.0543-0.36532.52880.0648-0.01980.0334-0.0002-0.00190.0061-0.09430.0253-0.0630.1448-0.00660.07720.147-0.01550.166912.78246.953116.6106
100.7591.4607-0.13692.8172-0.20741.19840.03660.01910.08950.06450.01810.1515-0.0383-0.0887-0.05470.03720.02570.04580.14080.0050.17496.613710.9644.6545
114.97950.6344-0.54580.40760.0631.75640.21510.1745-0.1650.0534-0.06030.0286-0.0215-0.0293-0.15490.08380.00250.05290.1072-0.00120.13138.3131-5.30020.8297
120.42290.36250.68062.54941.4421.42840.0378-0.02150.00730.1855-0.11370.18650.1477-0.07130.07590.1358-0.0220.03650.15470.02310.14664.2812-11.77987.1551
1310.32954.40648.573515.57671.76313.2526-0.0995-0.12270.0779-0.84210.05350.1720.1457-0.05610.0460.09540.02050.07980.1392-0.01310.204618.4237-12.92244.8744
142.02550.59312.00111.89050.83122.0140.00250.22890.01850.0706-0.0006-0.08030.00930.2021-0.00190.05450.00510.06230.14590.01520.117114.3406-3.45357.2018
152.37531.13564.52163.0483-1.222213.18970.05620.1422-0.04730.02810.25540.17560.09540.035-0.31160.03460.00930.03180.1371-0.01050.17372.58191.02893.0763
162.47890.33791.07950.04690.14570.47440.0828-0.0737-0.22760.01920.0122-0.0260.0047-0.039-0.0950.17060.0410.09130.15130.00510.140412.2241-12.211911.9252
173.1881.5018-0.76621.6206-2.87837.2223-0.02240.015-0.04950.1075-0.0103-0.0212-0.3538-0.16070.03270.12380.06270.00560.2466-0.05940.1562.8619-0.361712.7358
186.1114.01341.89132.70071.28820.6182-0.31310.19480.3863-0.1070.18390.2809-0.02930.10130.12920.17860.07430.08550.2415-0.01290.19871.39527.130216.6027
190.90740.4221-0.92953.0172-1.21014.0325-0.0947-0.0356-0.00150.1031-0.0775-0.0047-0.1362-0.02670.17210.0579-0.01640.04350.14270.02230.16243.592525.4178-6.8357
202.1289-3.15972.36655.9363-1.17357.02460.19140.23840.0757-0.4609-0.2759-0.1147-0.19540.38050.08450.1559-0.0480.06890.2380.00730.159113.610731.053-24.2581
211.3902-0.2186-3.55780.45310.76659.22840.0045-0.24040.03620.0066-0.0390.21050.06850.53760.03450.1223-0.02520.0630.190.00990.18831.600726.399-17.8319
223.3998-2.19370.69754.5833-0.70835.3357-0.044-0.02580.086-0.03450.0923-0.22350.1669-0.1212-0.04830.036-0.02210.04290.15580.01460.1357-0.99119.5396-8.0697
231.8318-0.5270.25771.4528-1.05220.7765-0.13980.3455-0.0895-0.14070.1102-0.05490.1-0.10810.02960.0981-0.03840.07110.1641-0.01750.142210.83623.5277-16.5532
246.1144-0.8318-0.60170.62130.10150.0617-0.0688-0.0431-0.01360.11120.05740.03740.00690.0160.01130.07480.00220.04120.13340.00430.13428.250931.1402-8.3046
250.19930.2954-0.09140.4696-0.25420.81920.0030.0382-0.00760.03630.04660.02010.06220.0755-0.04960.09890.01420.04290.1270.01680.152414.330129.2816-3.0952
260.44981.17511.13023.39432.30464.17510.02270.0022-0.0040.0717-0.0438-0.0020.04650.04280.0210.04530.00340.05950.1487-0.01640.13868.721419.2556-2.8633
270.3755-0.1731-0.2951.0379-0.62040.8302-0.0502-0.06340.01150.08540.053-0.0331-0.01630.0261-0.00270.04650.0120.02790.1412-0.00590.143216.469827.7937-0.3521
283.13842.8791.19092.82111.19730.52640.0701-0.05520.07480.0351-0.0548-0.02770.0342-0.0025-0.01540.06150.00270.04190.14710.01970.159521.965524.1587-14.425
297.09320.1387-1.14970.83290.79961.0405-0.14810.05220.1967-0.04950.10740.0394-0.07810.02250.04070.17810.04280.02760.1775-0.01520.161424.108339.3443-16.4279
304.59612.7091.32043.24291.77322.5317-0.1331-0.11680.3307-0.0228-0.06530.1697-0.2222-0.11930.19840.1255-0.00340.05120.16650.01910.118819.750643.6156-15.8386
314.6430.1835-0.08823.7599-2.05551.1239-0.07650.03980.3935-0.19790.0438-0.06480.1053-0.02520.03270.08940.00480.0430.1474-0.05790.131617.110148.5894-12.5107
321.237-0.5802-0.74910.28820.26710.98020.07960.04090.1715-0.02190.0052-0.078-0.1849-0.0796-0.08480.085-0.00450.02380.13850.00280.175615.638539.3709-13.7065
330.18050.78020.21493.92510.06561.62140.01470.0243-0.052-0.05890.0911-0.21680.23120.0822-0.10580.05060.00330.0310.1537-0.00830.126623.142634.9702-13.0207
341.3045-1.24330.00622.3579-0.59160.2963-0.0312-0.00160.13670.20470.0489-0.1022-0.0834-0.045-0.01770.09520.01360.03730.159-0.01310.1516.609346.8579-6.4712
352.7883-0.32822.5115.27-2.94193.6064-0.08230.0967-0.09520.00860.0215-0.2809-0.05960.10420.06080.06550.06180.04250.1889-0.00930.161426.683530.2987-2.7131
360.8287-0.59530.01571.6337-1.19491.1625-0.02240.0815-0.0129-0.00340.10850.09740.0193-0.1732-0.0860.0808-0.00590.04760.14510.00440.159525.85626.3486-17.1507
370.00370.0137-0.00526.924-2.20070.6998-0.0174-0.0116-0.02040.9282-0.1512-0.5265-0.29510.05060.16860.2709-0.07650.01210.3532-0.05940.220235.206212.1866-1.9172
3810.28113.2338-0.17472.42840.40940.1578-0.05660.2840.0966-0.150.05210.015-0.03780.00020.00450.07300.08780.20160.02150.128524.96757.1856-7.425
393.4356-0.31030.96671.0748-0.98281.04070.00690.12130.0421-0.04690.16910.23260.0537-0.1333-0.1760.0866-0.01420.070.1788-0.01910.151618.39547.6984-18.767
401.03510.8823-0.36793.12210.62910.59740.0052-0.0355-0.0275-0.03720.0517-0.0197-0.0578-0.0745-0.05690.06710.01610.0680.19720.03540.13329.01465.343-15.7264
411.90420.56031.43780.57140.70981.2922-0.0057-0.0487-0.020.0345-0.001-0.00860.0133-0.0440.00670.07230.01490.04940.1343-0.02280.138435.46248.068-17.4796
420.5822-0.2757-0.30310.81860.01560.2057-0.01360.0812-0.04050.0261-0.01640.1394-0.0303-0.0660.02990.08530.01830.01780.1282-0.01610.156131.26736.8768-24.4955
431.6080.5448-0.76430.2044-0.16630.88430.0010.06870.1069-0.03980.03240.0302-0.1481-0.0572-0.03340.1050.01420.01610.12480.00960.157832.31838.9513-29.9367
445.584-1.9359-0.71844.18981.56920.58780.1370.26480.1834-0.1294-0.0712-0.1765-0.0501-0.0274-0.06580.07440.01630.0620.15270.02450.104940.69063.9334-27.4467
452.03470.85283.759512.48716.2318.7401-0.1116-0.01210.1159-0.3991-0.31410.5379-0.3615-0.17380.42570.17010.07610.1390.1425-0.03040.263729.891315.3958-22.5188
460.02350.1509-0.04061.8489-0.50520.6477-0.0382-0.0309-0.01190.14850.0168-0.2778-0.1452-0.00430.02140.21230.05190.00330.1824-0.03370.167245.964814.9244-12.7158
477.1190.9897-1.14973.5555-1.55350.75790.2448-0.1847-0.1750.092-0.21890.1261-0.04040.0883-0.02590.1504-0.09860.06470.2172-0.03260.090839.44132.8601-6.9845
485.1008-0.77170.02480.92030.49643.69030.00860.0454-0.02590.0181-0.0921-0.039-0.01070.21040.08350.0682-0.01750.05280.11080.02080.133151.92322.6972-9.2866
492.39570.68760.48841.30980.04381.7340.0203-0.12350.05370.16490.0086-0.10.1414-0.0524-0.02890.1108-0.00490.04730.10950.00130.116845.934-5.0848-8.6905
500.02090.11160.15920.9810.83241.91420.0227-0.01650.02150.1502-0.0134-0.04560.002-0.0553-0.00920.0879-0.01570.0520.1494-0.01760.157742.14766.0199-11.182
511.14312.08060.20315.10631.43150.8937-0.01750.0406-0.0556-0.030.0473-0.15540.0034-0.0204-0.02970.0823-0.00230.02940.12680.01350.169344.72940.5441-16.4838
521.09260.7298-0.679.2589-4.77022.54120.01270.04840.0002-0.0435-0.0755-0.12880.01610.02630.06280.1072-0.00020.03820.13930.02410.112947.3261-6.6046-13.2956
532.89086.78023.334923.55463.86625.8924-0.27390.24440.2774-0.7846-0.05930.645-0.23880.6140.33310.192-0.02110.11530.17180.10180.224846.98879.5122-22.1308
541.2375-0.12290.43060.78320.71811.9429-0.0682-0.0634-0.16750.0969-0.1229-0.0299-0.08930.03690.19110.10990.02710.01880.20120.04630.227627.362629.173836.3214
550.9014-0.90380.45963.00091.54362.15320.10680.14420.0147-0.29120.0202-0.1724-0.13930.2296-0.1270.10710.0160.0390.18540.04120.159330.845329.386741.745
562.3092-0.38891.14840.0682-0.19070.5753-0.00350.079-0.07050.02010.01390.02710.00240.068-0.01050.17880.03270.11530.26420.02190.173836.792328.897431.2899
573.01661.01960.02380.8184-1.55975.2522-0.0683-0.03440.1755-0.0273-0.06210.0485-0.01040.27590.13030.0919-0.02940.04560.19440.04030.205428.356635.348531.8375
580.8025-0.4914-0.16140.30760.09240.03880.02110.0531-0.0075-0.0324-0.0503-0.03090.011-0.00090.02920.11620.02350.0760.14160.02750.19921.536929.03231.7114
590.8867-0.7317-0.04942.8944-2.53612.90350.01850.0282-0.0087-0.1583-0.1297-0.09930.14680.10440.11130.10480.01470.04740.1336-0.00680.112120.670529.917325.7287
602.22050.25332.0633.2550.92462.06420.21580.1548-0.10340.064-0.0913-0.14410.21210.1273-0.12450.13520.08190.11360.22470.02530.161731.049227.298521.6306
610.332-0.7888-0.0114.7981-0.15740.0137-0.14980.05220.0451-0.02480.1415-0.13890.0409-0.00880.00830.20160.01840.04520.13390.00780.117918.308730.752120.6296
624.94481.7271-7.84270.6034-2.739912.4414-0.0948-0.4566-0.1276-0.044-0.1461-0.04970.19350.72120.24090.21130.05830.19040.2129-0.01010.242524.480319.123431.2862
631.67070.3449-0.05182.4578-0.94230.7001-0.025-0.06750.0348-0.044-0.00070.20840.0711-0.17560.02570.09060.0060.04510.13940.00690.13248.505926.165438.241
643.3475-1.9324-0.05151.2633-0.56792.4449-0.1315-0.10840.0990.07150.0494-0.0733-0.0298-0.00050.08210.1268-0.00160.02710.1106-0.00020.152411.790234.301940.9745
651.7698-0.5585-1.31773.5411-0.59321.28420.07240.0793-0.13850.1034-0.16110.1292-0.0824-0.02160.08870.0689-0.02770.05620.15040.00980.13656.710638.505539.607
660.1581-0.5755-0.41363.32830.39362.42260.0015-0.0680.00910.01350.0035-0.1148-0.11090.2462-0.0050.0632-0.00230.03520.1703-0.01090.119818.452341.865737.8926
674.3172-0.7371-1.08380.13430.26721.37470.055-0.02680.0928-0.00020.00130.00230.0587-0.0944-0.05620.0898-0.01760.04380.10150.02340.187111.365525.137737.3302
681.2839-0.1734-0.23011.9634-0.39610.14930.02270.071-0.1008-0.0047-0.0380.0979-0.0162-0.04820.01530.09120.01640.03230.1666-0.01690.125610.69741.721334.1388
692.99421.5405-0.442213.39636.06153.2034-0.1092-0.21330.04850.2697-0.08270.41630.18140.04280.19190.1417-0.01260.01820.1280.01040.11859.032728.818828.4425
700.574-1.9395-1.46986.59164.399612.09850.006-0.0165-0.0665-0.07440.0610.24620.6697-0.1499-0.0670.142-0.05330.08770.1141-0.01070.163212.2123.728322.106
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A989 - 998
2X-RAY DIFFRACTION2A999 - 1005
3X-RAY DIFFRACTION3A1006 - 1014
4X-RAY DIFFRACTION4A1015 - 1026
5X-RAY DIFFRACTION5A1027 - 1041
6X-RAY DIFFRACTION6A1042 - 1051
7X-RAY DIFFRACTION7A1052 - 1058
8X-RAY DIFFRACTION8A1059 - 1080
9X-RAY DIFFRACTION9A1081 - 1085
10X-RAY DIFFRACTION10A1086 - 1098
11X-RAY DIFFRACTION11A1099 - 1115
12X-RAY DIFFRACTION12A1116 - 1129
13X-RAY DIFFRACTION13A1130 - 1134
14X-RAY DIFFRACTION14A1135 - 1144
15X-RAY DIFFRACTION15A1145 - 1153
16X-RAY DIFFRACTION16A1154 - 1168
17X-RAY DIFFRACTION17A1169 - 1173
18X-RAY DIFFRACTION18A1174 - 1179
19X-RAY DIFFRACTION19B989 - 996
20X-RAY DIFFRACTION20B997 - 1007
21X-RAY DIFFRACTION21B1008 - 1013
22X-RAY DIFFRACTION22B1014 - 1025
23X-RAY DIFFRACTION23B1026 - 1035
24X-RAY DIFFRACTION24B1036 - 1048
25X-RAY DIFFRACTION25B1049 - 1061
26X-RAY DIFFRACTION26B1062 - 1074
27X-RAY DIFFRACTION27B1075 - 1088
28X-RAY DIFFRACTION28B1089 - 1097
29X-RAY DIFFRACTION29B1098 - 1109
30X-RAY DIFFRACTION30B1110 - 1120
31X-RAY DIFFRACTION31B1121 - 1133
32X-RAY DIFFRACTION32B1134 - 1146
33X-RAY DIFFRACTION33B1147 - 1154
34X-RAY DIFFRACTION34B1155 - 1170
35X-RAY DIFFRACTION35B1171 - 1179
36X-RAY DIFFRACTION36C989 - 998
37X-RAY DIFFRACTION37C999 - 1005
38X-RAY DIFFRACTION38C1006 - 1011
39X-RAY DIFFRACTION39C1012 - 1029
40X-RAY DIFFRACTION40C1030 - 1041
41X-RAY DIFFRACTION41C1042 - 1049
42X-RAY DIFFRACTION42C1050 - 1068
43X-RAY DIFFRACTION43C1069 - 1078
44X-RAY DIFFRACTION44C1079 - 1084
45X-RAY DIFFRACTION45C1085 - 1089
46X-RAY DIFFRACTION46C1090 - 1103
47X-RAY DIFFRACTION47C1104 - 1112
48X-RAY DIFFRACTION48C1113 - 1121
49X-RAY DIFFRACTION49C1122 - 1134
50X-RAY DIFFRACTION50C1135 - 1149
51X-RAY DIFFRACTION51C1150 - 1159
52X-RAY DIFFRACTION52C1160 - 1169
53X-RAY DIFFRACTION53C1170 - 1175
54X-RAY DIFFRACTION54D989 - 1004
55X-RAY DIFFRACTION55D1005 - 1011
56X-RAY DIFFRACTION56D1012 - 1032
57X-RAY DIFFRACTION57D1033 - 1042
58X-RAY DIFFRACTION58D1043 - 1048
59X-RAY DIFFRACTION59D1049 - 1059
60X-RAY DIFFRACTION60D1060 - 1074
61X-RAY DIFFRACTION61D1075 - 1085
62X-RAY DIFFRACTION62D1086 - 1094
63X-RAY DIFFRACTION63D1095 - 1108
64X-RAY DIFFRACTION64D1109 - 1120
65X-RAY DIFFRACTION65D1121 - 1130
66X-RAY DIFFRACTION66D1131 - 1140
67X-RAY DIFFRACTION67D1141 - 1152
68X-RAY DIFFRACTION68D1153 - 1168
69X-RAY DIFFRACTION69D1169 - 1173
70X-RAY DIFFRACTION70D1174 - 1179

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