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- PDB-3sue: Crystal structure of NS3/4A protease variant R155K in complex wit... -

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Basic information

Entry
Database: PDB / ID: 3sue
TitleCrystal structure of NS3/4A protease variant R155K 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 suppression of host TRAF-mediated signal transduction / transformation of host cell by virus / 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 / lipid droplet / : ...host cell mitochondrial membrane / host cell lipid droplet / symbiont-mediated suppression of host TRAF-mediated signal transduction / transformation of host cell by virus / 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 / lipid droplet / : / protein complex oligomerization / monoatomic ion channel activity / viral nucleocapsid / clathrin-dependent endocytosis of virus by host cell / RNA helicase activity / host cell endoplasmic reticulum membrane / host cell perinuclear region of cytoplasm / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / ribonucleoprotein complex / induction by virus of host autophagy / viral RNA genome replication / cysteine-type endopeptidase activity / RNA-dependent RNA polymerase activity / serine-type endopeptidase activity / fusion of virus membrane with host endosome membrane / viral envelope / host cell nucleus / virion attachment to host cell / host cell plasma membrane / virion membrane / structural molecule activity / proteolysis / RNA binding / zinc ion binding / ATP binding / plasma membrane / cytoplasm
Similarity search - Function
Thrombin, subunit H - #120 / Hepatitis C virus core protein, chain A superfamily / 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 ...Thrombin, subunit H - #120 / Hepatitis C virus core protein, chain A superfamily / 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 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 / 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 / Trypsin-like serine proteases / Superfamilies 1 and 2 helicase C-terminal domain profile. / 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 / MOLECULAR REPLACEMENT / Resolution: 2.2 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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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)89,23112
Polymers85,9014
Non-polymers3,3298
Water2,720151
1
A: NS3 protease, NS4A protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,3083
Polymers21,4751
Non-polymers8322
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: NS3 protease, NS4A protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,3083
Polymers21,4751
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)22,3083
Polymers21,4751
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)22,3083
Polymers21,4751
Non-polymers8322
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)56.335, 103.324, 73.498
Angle α, β, γ (deg.)90.00, 112.58, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
NS3 protease, NS4A protein


Mass: 21475.316 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, R1155K
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-dioxo-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]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide / Grazoprevir, MK-5172 / Grazoprevir


Mass: 766.903 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C38H50N6O9S / Comment: protease inhibitor*YM
#3: Chemical
ChemComp-ZN / ZINC ION


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


Mass: 18.015 Da / Num. of mol.: 151 / 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: 2.3 Å3/Da / Density % sol: 46.5 %
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: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.54 Å
DetectorDate: Mar 16, 2011
RadiationProtocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 1.54 Å / Relative weight: 1
Reflection twin
Crystal-IDIDOperatorDomain-IDFraction
11H, K, L10.542
11-H, -K, H+L20.458
ReflectionResolution: 2.2→50 Å / Num. obs: 36194 / % possible obs: 91.6 % / Redundancy: 2.2 % / Rmerge(I) obs: 0.085 / Net I/σ(I): 9.5
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsDiffraction-ID% possible all
2.2-2.282.20.36194.1
2.28-2.372.20.317193.2
2.37-2.482.20.273193
2.48-2.612.10.231191.9
2.61-2.772.10.181190.7
2.77-2.992.10.141187.8
2.99-3.292.10.115185.3
3.29-3.7620.081186.6
3.76-4.742.10.057195
4.74-502.40.04197.9

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACT3.1data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.2→32.24 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.913 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 9.02 / SU ML: 0.131 / SU R Cruickshank DPI: 0.0659 / Cross valid method: THROUGHOUT / ESU R: 0.066 / ESU R Free: 0.046 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.22924 1814 5 %RANDOM
Rwork0.18605 ---
obs0.18832 34332 91.17 %-
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: 33.039 Å2
Baniso -1Baniso -2Baniso -3
1-3.9 Å20 Å2-1.79 Å2
2--8.49 Å20 Å2
3----12.39 Å2
Refinement stepCycle: LAST / Resolution: 2.2→32.24 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5407 0 220 151 5778
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0090.025743
X-RAY DIFFRACTIONr_bond_other_d0.0080.023704
X-RAY DIFFRACTIONr_angle_refined_deg1.2892.0067884
X-RAY DIFFRACTIONr_angle_other_deg1.3063.0099077
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.4665756
X-RAY DIFFRACTIONr_dihedral_angle_2_deg33.03322.759174
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.78915803
X-RAY DIFFRACTIONr_dihedral_angle_4_deg13.3821537
X-RAY DIFFRACTIONr_chiral_restr0.0690.2951
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.0216401
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021112
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_it0.231.53772
X-RAY DIFFRACTIONr_mcbond_other0.0511.51572
X-RAY DIFFRACTIONr_mcangle_it0.41926063
X-RAY DIFFRACTIONr_scbond_it0.8131971
X-RAY DIFFRACTIONr_scangle_it1.2834.51785
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.2→2.254 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.343 170 -
Rwork0.259 2463 -
obs--89.31 %
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)
19.71031.6145-0.854914.9211-2.02420.31730.06110.18680.48251.28280.03111.1769-0.1685-0.0139-0.09220.21260.1446-0.0350.89670.13690.444410.94979.263128.0294
29.21273.6269-2.26693.4217-1.66931.0874-0.06780.6282-0.1759-0.58280.25630.19360.0222-0.1842-0.18840.4224-0.037-0.04270.4473-0.05160.25315.37095.38612.2789
36.7641.1759.12772.9079-1.828816.6338-0.0818-0.12070.2430.4389-0.03560.2061-0.6282-0.19080.11730.2474-0.0982-0.06480.36920.04780.422514.437815.791125.5029
44.64561.1791-0.66825.35141.09130.4159-0.17590.15980.0831-0.03660.2366-0.3480.00680.0331-0.06070.27-0.0428-0.04760.26710.01140.27636.44846.679221.8046
52.15133.6598-1.11786.2325-1.91580.619-0.0173-0.04540.0214-0.0527-0.02230.0145-0.0289-0.07950.03960.3310.0503-0.00840.3204-0.04440.2156-4.79967.516123.9897
61.0151-1.79761.80914.1763-2.24614.549-0.0174-0.0948-0.06810.1360.0146-0.0529-0.062-0.06880.00290.178-0.0286-0.03960.37330.07310.40824.2559.422230.9814
718.223111.4752-3.79977.2269-2.39980.9656-0.22280.85650.7455-0.12920.50580.4620.1811-0.3708-0.2830.2483-0.04670.00340.4380.0920.3312-2.163110.095435.8233
88.87984.79351.728214.01187.23033.8115-0.293-0.5699-0.8311.250.25660.03810.73260.20850.03640.32890.0855-0.04960.3470.17230.591-3.6390.232637.0214
90.91190.9359-1.22552.748-1.89891.9455-0.12750.320.0466-0.11150.18870.03430.2058-0.2556-0.06130.21470.02410.00840.3666-0.07080.2517-7.38698.870522.6328
106.7603-2.7242-9.136917.2449.013414.11341.2004-0.0986-0.73051.6663-1.8041-0.6727-0.9413-0.42790.60370.5531-0.4173-0.07580.7132-0.47830.848-5.405-5.810917.0833
1114.2515.7213-6.47115.9666-5.82938.04150.0041-0.0042-0.01640.3850.19850.0904-0.2868-0.0829-0.20260.32510.0355-0.00430.2483-0.13510.4696-6.6122-8.922219.2365
124.8325-3.8335-3.779118.342818.244318.1571-0.1379-0.3038-0.00750.29330.2122-0.09470.30990.2706-0.07430.3711-0.0070.09990.43050.01970.233-6.7071-14.082921.9825
131.42271.8238-0.96653.5996-2.79992.8596-0.20690.3052-0.6819-0.54040.1574-0.36480.33680.3750.04950.2489-0.00870.00730.4452-0.02430.69512.4659-8.283821.5376
145.8335-1.6035-0.90265.01734.24573.6384-0.2301-0.646-0.1507-0.795-0.21270.5265-0.7634-0.25570.44280.57940.0874-0.08520.25040.05490.2065-9.9333-0.979319.2805
1514.37160.06462.422528.08292.63570.6544-0.6062-0.1702-0.90541.4780.74030.42680.05210.0362-0.13410.52720.1364-0.1590.35870.06020.259-0.9957-15.33426.95
162.28258.0298-2.190228.2518-7.70812.1051-0.16660.15850.4274-0.69230.55021.50390.1882-0.1184-0.38360.42650.1904-0.21190.4223-0.09060.3512-11.0105-1.365128.4353
173.2031-5.2015.86110.4575-5.431619.09590.0219-0.0038-0.1543-0.5817-0.63730.6819-0.7238-1.1340.61540.28870.03820.03150.4476-0.18310.377-12.04676.284832.5583
1811.6136-1.0766-3.36420.59370.82451.5094-0.3958-0.653-0.05260.16330.07610.28280.27490.18940.31970.4524-0.0857-0.01190.2207-0.00120.2621-10.434124.066945.8907
193.1452-4.75710.149913.32992.64621.355-0.27160.17010.0573-1.38920.6067-0.7019-0.79890.4553-0.33510.8196-0.27520.10220.8981-0.09320.0773-0.739530.445929.5564
201.8286-1.97361.02163.8699-5.023410.42320.3183-0.0242-0.1282-0.2653-0.19780.4624-0.02970.6707-0.12050.2328-0.0846-0.02870.39820.01130.5132-7.664629.60530.4774
2111.19267.60236.34115.16474.30373.6102-0.7955-0.81941.6286-0.6556-0.37491.09-0.4642-0.48571.17041.18520.19810.13920.5004-0.08850.6371-16.969523.08142.3072
220.0532-0.2327-0.30131.40931.93672.88380.02970.019-0.1039-0.0926-0.11770.14520.0012-0.43040.0880.1943-0.0641-0.01780.40030.04860.4616-6.908920.89938.6523
231.45271.513-1.00813.05171.15354.38340.1303-0.12820.05310.01420.05710.0235-0.2664-0.0324-0.18740.18870.0154-0.03040.42710.06420.222-2.17429.45945.9447
245.19270.19470.44296.42383.36712.82110.3098-0.3927-0.0849-0.1178-0.39010.31270.2284-0.67210.08030.3151-0.0243-0.06030.39430.0470.1855-6.433723.767250.6221
251.76542.72193.67618.676810.644613.19620.6283-0.0696-0.53950.8079-0.0565-0.39071.0774-0.167-0.57180.4970.0101-0.29330.2680.03280.4577-3.373116.479849.0902
261.64090.77620.90631.59871.68971.90680.234-0.0985-0.24120.45360.0763-0.37390.5246-0.0948-0.31030.3162-0.0018-0.04540.3698-0.01440.26742.867226.957951.7301
2710.30339.58963.81988.94613.43633.0562-0.0893-0.397-0.6565-0.17-0.3753-0.65240.1483-0.10790.46460.38610.02830.04830.243-0.04320.3758.940524.961236.8894
2819.2197-2.91260.30361.192-1.60383.32480.4731-0.22890.56280.0296-0.06370.0989-0.08160.0939-0.40940.2698-0.04290.00480.2865-0.0680.2957.022239.539935.98
294.20855.57533.025113.24990.08795.16390.03940.07270.3088-0.2172-0.2658-0.0932-0.00110.05150.22640.14620.10640.22160.35380.08160.64095.945943.241336.377
307.549-1.2647-1.04628.3575-2.864611.89150.3576-0.01950.5126-0.0646-0.0487-0.30620.11910.6581-0.30890.2336-0.09060.05110.3586-0.04430.34668.325746.949442.0357
317.37113.1022.098918.1848-4.45294.3266-0.20470.71660.6926-1.0550.20710.58280.0323-0.6035-0.00240.24170.0976-0.0010.4460.04590.3126-4.560144.427140.3933
3213.3360.8157-8.03631.3751-0.79468.0663-0.04320.2501-0.0754-0.15060.1466-0.0527-0.0558-0.0845-0.10350.1887-0.02790.00010.2911-0.0290.21768.428434.793338.3501
336.708-2.2876-1.17752.90132.15821.67-0.4724-0.59260.4197-0.00280.38620.1296-0.09410.28730.08620.34950.02730.14740.36340.04540.38430.267249.381446.1696
346.3257-1.72913.126915.5957-9.01626.1386-0.0891-0.36130.2959-0.2736-0.3942-1.14940.30170.08650.48340.3965-0.0073-0.11120.3712-0.11750.47229.526337.620346.7186
3511.1723-12.51782.387214.0272-2.67560.5111-0.5088-0.6078-0.18940.47890.62660.2278-0.0995-0.1421-0.11780.4357-0.1060.01220.6742-0.12520.309712.659526.343951.6992
369.8675-1.3514.990.1905-0.68272.52410.04460.79920.47960.0228-0.2225-0.06290.07110.40930.17780.4074-0.13910.05390.47010.10520.5389-7.725132.93955.9716
372.95352.30542.83042.25612.5592.98210.5145-0.9454-0.45950.5547-0.3146-0.11480.583-0.6113-0.20.3573-0.0423-0.03130.66340.29530.4178-18.060124.348926.7093
3827.897320.7442-8.853317.021-10.893114.46310.2949-0.4681-0.08890.1832-0.2965-0.0658-0.01230.09620.00160.26550.0532-0.15120.3091-0.03060.2813-10.041628.74325.3847
3920.285410.6733-12.43225.7718-5.205319.223-0.25910.1549-0.3992-0.14850.0051-0.2188-0.1673-0.15340.2540.27820.1074-0.01780.57240.11630.2782-3.3230.220312.1309
403.38740.0384-0.1624.96611.13610.2756-0.0622-0.05920.0280.1340.1421-0.33770.02510.085-0.07990.2101-0.0295-0.04120.3480.0070.2312-13.006927.804417.737
413.11612.3757-1.08296.5315-1.76265.1543-0.03360.08930.1168-0.1592-0.02570.09990.3099-0.16010.05920.16720.0528-0.03730.3533-0.02620.2082-22.326227.215612.2765
426.06740.64263.52390.4718-0.04152.6430.35240.1269-0.4546-0.0345-0.09570.02030.17620.2211-0.25670.24030.08490.01880.3321-0.03950.3214-14.864524.94225.9194
439.9771-2.29534.009312.686-5.29583.71030.25780.66080.3538-0.3413-0.25930.7218-0.01910.33150.00150.35430.004-0.04590.31-0.04610.2941-28.034132.62635.4396
447.3978-4.1105-2.49282.4720.78554.2385-0.524-0.2535-0.50.14040.07220.15810.6530.28390.45170.3161-0.0342-0.02820.26790.01770.3544-21.397119.198514.5036
456.07761.07846.39447.11585.314410.06810.3244-0.6457-0.06090.9829-0.1371-0.37080.7224-0.0776-0.18730.2182-0.1169-0.02070.62870.08220.2857-30.108629.029726.2583
4614.18133.17697.12777.62986.87187.7230.3490.1304-0.4444-0.413-0.1853-0.0106-0.2034-0.3758-0.16370.1948-0.04570.00260.60090.00190.3125-38.08633.401822.3001
4711.86764.7169-12.70252.1688-4.306915.77311.1871-0.881-0.09860.6323-0.4891-0.2148-1.14490.7935-0.69810.3219-0.11880.11210.48310.06220.4521-31.113741.966328.2297
4820.00775.29426.015413.897716.950820.86560.2802-0.64270.48030.16660.3767-0.53860.19310.5202-0.65690.4138-0.02920.04570.33130.02360.1875-23.210538.187122.1657
492.37252.0647-1.04127.8998-4.0032.3489-0.0963-0.2354-0.271-0.0828-0.0648-0.53130.0777-0.09220.16110.2235-0.00980.02540.298-0.01760.2646-31.111428.238620.6573
500.1176-1.1516-0.317718.1365-4.02918.5560.0952-0.0048-0.1318-0.65610.14852.0771-0.0025-0.1766-0.24370.3950.12450.03090.2884-0.11210.3903-33.3444.979322.1082
519.6778-3.13846.611311.47664.2868.51810.52820.29710.03-0.4173-0.6150.21090.1903-0.29460.08670.33850.1632-0.30260.73610.03510.7161-33.690428.634714.1293
529.6215-7.5847-5.58596.36517.192923.4631.80320.45360.0438-1.5181-1.2322-0.0752-0.2019-4.6059-0.5710.92920.00190.11170.99320.03890.4995-32.353321.29186.1641
530.27170.3972-0.6034.2262-4.8635.687-0.15730.29670.2258-0.01240.3039-0.03870.072-0.583-0.14660.19640.0546-0.10380.6550.05280.5432-17.07183.477164.665
545.6819-3.1977-6.68294.257215.297462.0302-1.82441.0768-0.91960.62510.21910.614-0.00261.81661.60530.8426-0.42710.40590.5802-0.28141.7365-6.45548.922880.5295
552.5143-2.81644.44054.2785-1.976116.1315-0.2049-0.0118-0.27990.51760.00040.64640.8266-0.20460.20450.4982-0.21790.07410.59820.01370.3839-21.24933.278772.7613
567.45983.316-5.25071.4958-2.33943.698-0.31720.2172-0.2276-0.06860.1492-0.06130.206-0.1860.1680.39290.1186-0.09130.7074-0.04190.5999-22.82456.708164.1025
574.6186-3.59490.56783.1313-1.64294.43550.075-0.1416-0.1127-0.17010.1690.12780.4564-0.0624-0.2440.1745-0.02350.1050.4746-0.11360.4791-14.5349-0.558465.6911
5825.6459-1.9032-0.1840.14260.01330.0024-0.0208-0.3409-0.3041-0.00530.00470.01190.0037-0.00130.01610.36610.14530.02330.31810.01670.2854-7.59695.663565.5949
592.9558-0.00812.95930.10870.53535.7317-0.09760.1841-0.0736-0.1261-0.09670.0586-0.6696-0.49380.19430.3184-0.0458-0.04720.36480.01830.2145-7.23894.20258.6902
606.1867-0.2965-3.98610.64541.18195.59120.0123-0.36360.6316-0.1553-0.01080.1755-0.8503-0.7992-0.00140.48980.2955-0.05770.734-0.06530.4191-17.65718.328655.8571
618.30552.8171-2.09574.86232.76523.6220.07940.2462-0.0716-0.79310.1232-0.27-0.7398-0.0343-0.20260.4455-0.0676-0.01220.39330.02040.1814-2.28092.786253.5449
620.35270.00740.54490.015-0.05861.1768-0.0603-0.40980.3246-0.0039-0.03750.0837-0.0071-0.6620.09790.28320.01090.00550.5255-0.31680.7542-11.005312.911261.4502
636.37234.791-0.59488.17-1.48765.5943-0.11720.1314-0.46850.2302-0.0478-0.39430.04740.18480.16510.21580.03940.02880.2299-0.06450.25782.24787.046272.568
6415.0042-1.0432-8.93394.89173.36257.70210.0720.07430.0077-0.30990.0861-0.4-0.42360.2432-0.1580.27190.0091-0.01140.2440.02310.31077.18460.758472.3986
6521.97016.38226.49154.1276-1.48097.34420.8886-0.5152-0.11630.6325-0.31160.18820.09480.1775-0.5770.46770.0452-0.06560.2404-0.04890.26831.9435-7.794176.5622
661.5783-1.34561.056714.301712.68514.74140.0149-0.4429-0.0152-0.30810.3451-0.3551-0.3397-0.3814-0.360.14770.0291-0.03940.4197-0.03960.2495-4.0868-1.351869.4253
671.57433.90090.757510.75862.511.995-0.21360.12960.2391-0.28020.21770.2544-0.25410.0657-0.00410.2009-0.0217-0.03520.25440.05650.3012.47144.8669.1416
684.24443.53161.44048.13351.65032.73420.23190.2195-0.37240.58610.3293-0.48150.2724-0.1605-0.56130.2460.0416-0.02880.29630.06420.39445.0686-10.367170.7781
694.2644-5.28383.17336.7314-3.40633.8823-0.24880.0780.14770.2184-0.0654-0.1067-0.27950.18090.31420.429-0.1523-0.15420.35280.15020.31974.89945.970161.7673
700.7839-0.3926-0.33054.6065-3.03333.6726-0.0673-0.0776-0.0360.08870.021-0.22830.1604-0.21840.04620.37040.006-0.19250.42010.02030.25321.451811.879255.2494
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A990 - 996
2X-RAY DIFFRACTION2A997 - 1014
3X-RAY DIFFRACTION3A1015 - 1026
4X-RAY DIFFRACTION4A1027 - 1043
5X-RAY DIFFRACTION5A1044 - 1051
6X-RAY DIFFRACTION6A1052 - 1071
7X-RAY DIFFRACTION7A1072 - 1077
8X-RAY DIFFRACTION8A1078 - 1082
9X-RAY DIFFRACTION9A1083 - 1101
10X-RAY DIFFRACTION10A1102 - 1109
11X-RAY DIFFRACTION11A1110 - 1121
12X-RAY DIFFRACTION12A1122 - 1129
13X-RAY DIFFRACTION13A1130 - 1143
14X-RAY DIFFRACTION14A1144 - 1154
15X-RAY DIFFRACTION15A1155 - 1168
16X-RAY DIFFRACTION16A1169 - 1173
17X-RAY DIFFRACTION17A1174 - 1179
18X-RAY DIFFRACTION18B990 - 995
19X-RAY DIFFRACTION19B996 - 1004
20X-RAY DIFFRACTION20B1005 - 1010
21X-RAY DIFFRACTION21B1011 - 1020
22X-RAY DIFFRACTION22B1021 - 1035
23X-RAY DIFFRACTION23B1036 - 1057
24X-RAY DIFFRACTION24B1058 - 1066
25X-RAY DIFFRACTION25B1067 - 1074
26X-RAY DIFFRACTION26B1075 - 1088
27X-RAY DIFFRACTION27B1089 - 1099
28X-RAY DIFFRACTION28B1100 - 1109
29X-RAY DIFFRACTION29B1110 - 1119
30X-RAY DIFFRACTION30B1120 - 1129
31X-RAY DIFFRACTION31B1130 - 1139
32X-RAY DIFFRACTION32B1140 - 1154
33X-RAY DIFFRACTION33B1155 - 1165
34X-RAY DIFFRACTION34B1166 - 1174
35X-RAY DIFFRACTION35B1175 - 1179
36X-RAY DIFFRACTION36C990 - 993
37X-RAY DIFFRACTION37C994 - 1004
38X-RAY DIFFRACTION38C1005 - 1014
39X-RAY DIFFRACTION39C1015 - 1023
40X-RAY DIFFRACTION40C1024 - 1043
41X-RAY DIFFRACTION41C1044 - 1060
42X-RAY DIFFRACTION42C1061 - 1077
43X-RAY DIFFRACTION43C1078 - 1082
44X-RAY DIFFRACTION44C1083 - 1097
45X-RAY DIFFRACTION45C1098 - 1113
46X-RAY DIFFRACTION46C1114 - 1126
47X-RAY DIFFRACTION47C1127 - 1132
48X-RAY DIFFRACTION48C1133 - 1141
49X-RAY DIFFRACTION49C1142 - 1158
50X-RAY DIFFRACTION50C1159 - 1167
51X-RAY DIFFRACTION51C1168 - 1173
52X-RAY DIFFRACTION52C1174 - 1179
53X-RAY DIFFRACTION53D990 - 999
54X-RAY DIFFRACTION54D1000 - 1006
55X-RAY DIFFRACTION55D1007 - 1014
56X-RAY DIFFRACTION56D1015 - 1032
57X-RAY DIFFRACTION57D1033 - 1042
58X-RAY DIFFRACTION58D1043 - 1048
59X-RAY DIFFRACTION59D1049 - 1061
60X-RAY DIFFRACTION60D1062 - 1074
61X-RAY DIFFRACTION61D1075 - 1082
62X-RAY DIFFRACTION62D1083 - 1093
63X-RAY DIFFRACTION63D1094 - 1110
64X-RAY DIFFRACTION64D1111 - 1124
65X-RAY DIFFRACTION65D1125 - 1134
66X-RAY DIFFRACTION66D1135 - 1143
67X-RAY DIFFRACTION67D1144 - 1158
68X-RAY DIFFRACTION68D1159 - 1168
69X-RAY DIFFRACTION69D1169 - 1174
70X-RAY DIFFRACTION70D1175 - 1179

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