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- PDB-3m5n: Crystal structure of HCV NS3/4A protease in complex with N-termin... -

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Basic information

Entry
Database: PDB / ID: 3m5n
TitleCrystal structure of HCV NS3/4A protease in complex with N-terminal product 4B5A
Components
  • NS3/4A
  • SECTTPC peptide
KeywordsHYDROLASE/HYDROLASE INHIBITOR / HCV / Hepatitis C Virus / NS3 / protease / drug resistance / serine protease / chimera protein / fusion protein / HYDROLASE-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 / clathrin-dependent endocytosis of virus by host cell / viral nucleocapsid / RNA helicase activity / host cell endoplasmic reticulum membrane / host cell perinuclear region of cytoplasm / induction by virus of host autophagy / ribonucleoprotein complex / 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 / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / 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 / 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 / Trypsin-like serine proteases / 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
Genome polyprotein / Genome polyprotein
Similarity search - Component
Biological speciesHepatitis C virus subtype 1a
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.9 Å
AuthorsSchiffer, C.A. / Romano, K.P.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2010
Title: Drug resistance against HCV NS3/4A inhibitors is defined by the balance of substrate recognition versus inhibitor binding.
Authors: Romano, K.P. / Ali, A. / Royer, W.E. / Schiffer, C.A.
History
DepositionMar 12, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 24, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Aug 9, 2017Group: Refinement description / Source and taxonomy / Category: entity_src_gen / software
Revision 1.3Nov 8, 2017Group: Refinement description / Category: software
Revision 1.4Feb 21, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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_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_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Remark 999The 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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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: NS3/4A
B: NS3/4A
C: NS3/4A
D: NS3/4A
F: SECTTPC peptide
G: SECTTPC peptide
H: SECTTPC peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)88,81515
Polymers88,1697
Non-polymers6468
Water8,755486
1
A: NS3/4A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)21,6493
Polymers21,4871
Non-polymers1612
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: NS3/4A
F: SECTTPC peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,3894
Polymers22,2272
Non-polymers1612
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: NS3/4A
G: SECTTPC peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,3894
Polymers22,2272
Non-polymers1612
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
D: NS3/4A
H: SECTTPC peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,3894
Polymers22,2272
Non-polymers1612
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)67.315, 58.894, 98.267
Angle α, β, γ (deg.)90.00, 101.01, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
NS3/4A


Mass: 21487.330 Da / Num. of mol.: 4
Fragment: NS4A (UNP residues 1678-1688), NS3 (UNP residues 1027-1657)
Mutation: A1027S, P1028G, I1029D, L1039E, L1040E, I1043Q, I1044E, L1047Q, A1066T, C1073S, C1078L, I1098T, P1112Q, S1165A, C1185S, C1679S, V1686I, I1687N
Source method: isolated from a genetically manipulated source
Details: The protein crystallized is a single-chain construct of protease domain of hepatitis C virus NS3/4A, with cofactor 4A covalently linked at the N-terminus.
Source: (gene. exp.) Hepatitis C virus subtype 1a / Strain: genotype 1a BID-V318 / Gene: NS3 / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A8DG50, hepacivirin
#2: Protein/peptide SECTTPC peptide


Mass: 739.815 Da / Num. of mol.: 3 / Fragment: residues 1966-1972 / Source method: obtained synthetically / Details: N-terminal product 4B5A / Source: (synth.) Hepatitis C virus subtype 1a / References: UniProt: B3TKQ3
#3: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 4 / 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 / Water


Mass: 18.015 Da / Num. of mol.: 486 / Source method: isolated from a natural source / Formula: H2O

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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: 2.19 Å3/Da / Density % sol: 43.9 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: 100mM MES buffer pH 6.5, 4% (w/v) ammonium sulfate, 20-26% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 14-ID-B / Wavelength: 1.033 Å
DetectorType: MAR CCD 165 mm / Detector: CCD / Date: Dec 3, 2009
RadiationMonochromator: Si (111) double-crystal monochromator / Protocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 1.9→50 Å / Num. obs: 59622 / % possible obs: 99.4 % / Redundancy: 3.6 % / Rsym value: 0.053 / Net I/σ(I): 12.4
Reflection shellResolution: 1.9→1.97 Å / Redundancy: 3.2 % / Mean I/σ(I) obs: 3.177 / Rsym value: 0.354 / % possible all: 98.9

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACT3.1data extraction
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.9→50 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.931 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 7.702 / SU ML: 0.107 / SU R Cruickshank DPI: 0.165 / Cross valid method: THROUGHOUT / ESU R: 0.165 / ESU R Free: 0.156 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.24018 3010 5.1 %RANDOM
Rwork0.18815 ---
obs0.19073 56564 98.87 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 29.67 Å2
Baniso -1Baniso -2Baniso -3
1-1.16 Å20 Å2-0.29 Å2
2---1.39 Å20 Å2
3---0.12 Å2
Refinement stepCycle: LAST / Resolution: 1.9→50 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5851 0 24 486 6361
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0090.0215966
X-RAY DIFFRACTIONr_bond_other_d0.0010.023901
X-RAY DIFFRACTIONr_angle_refined_deg1.5311.9638130
X-RAY DIFFRACTIONr_angle_other_deg0.91639536
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.3655808
X-RAY DIFFRACTIONr_dihedral_angle_2_deg31.38722.32194
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.53115900
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.5611547
X-RAY DIFFRACTIONr_chiral_restr0.0920.2973
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.0216728
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021163
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_it0.8261.54026
X-RAY DIFFRACTIONr_mcbond_other0.2341.51668
X-RAY DIFFRACTIONr_mcangle_it1.47526456
X-RAY DIFFRACTIONr_scbond_it2.28331940
X-RAY DIFFRACTIONr_scangle_it3.6784.51674
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.9→1.944 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.265 232 -
Rwork0.214 3884 -
obs--92.74 %
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)
10.9578-3.6126-0.331313.63741.24850.1185-0.2435-0.0682-0.17440.88080.23420.66960.06990.04070.00920.42970.05180.10260.2677-0.03570.2034-12.39516.729560.4916
21.0950.63850.1942.0472-1.04221.0134-0.07390.1262-0.1603-0.0935-0.0769-0.51180.210.22830.15080.21260.0845-0.04480.1867-0.01730.2536-2.8542-13.092844.2727
34.23350.32036.027319.10971.56798.64710.0171-0.31790.19911.6846-0.35370.65450.1172-0.47960.33660.359-0.04630.07160.1232-0.04650.1302-8.3315-8.877359.2023
43.1335-0.4025-4.28156.87854.416215.7719-0.1221-0.4278-0.33280.82160.0149-0.26610.38581.1310.10720.1736-0.0198-0.10960.16770.04960.17880.1194-4.630555.6195
510.1771-2.8341-6.27338.68441.44259.9451-0.10630.10670.10770.4005-0.003-0.05750.1175-0.18650.10930.027-0.0147-0.02290.07810.01950.0763-7.9599-5.092947.1936
60.9786-0.1320.58182.12890.42542.08550.0156-0.00510.03590.0649-0.0655-0.1563-0.09690.02580.04990.0281-0.0145-0.00850.0740.01150.0844-6.59811.929244.265
71.8525-0.7182.04983.6005-1.03645.2290.04120.12110.08480.0124-0.1003-0.3587-0.20850.33740.0590.0394-0.0296-0.02430.07690.00190.1071-3.4787.090645.6992
82.61961.07040.91893.52541.0150.8876-0.11960.38610.1172-0.20660.0307-0.50370.35660.30450.08890.47260.11310.18280.33820.09010.2004-0.088-4.375830.954
95.592-2.9159-0.24866.5114-8.762523.8211-0.0827-0.2901-0.1316-0.18260.19450.43850.3188-0.2069-0.11190.1058-0.02180.0040.0597-0.01390.1007-11.1068-11.761138.6325
103.5952-2.65431.988912.4626-1.24788.6117-0.11820.43070.2352-0.97470.0206-0.25470.3291-0.13380.09750.1371-0.08060.00640.13760.00150.0357-12.868-5.043225.8427
115.24327.2474-3.0210.4954-5.37427.9043-0.53560.145-0.4831-0.88310.1533-0.44220.25390.12780.38240.2252-0.0598-0.05130.2348-0.03950.3046-19.2347-11.610728.2651
1215.922111.068311.497813.87275.274111.61010.7201-0.3267-0.66080.1267-0.01520.00490.6818-0.5308-0.70490.1103-0.0764-0.030.174-0.01540.1908-19.2418-10.428638.4312
132.90560.3174-3.291.8470.53295.1403-0.1899-0.0936-0.1361-0.35340.0879-0.23510.35080.35990.1020.17090.02880.05040.15010.01750.1125-5.1676-5.13531.3548
1429.32318.13368.63024.55622.54472.5503-0.3587-0.37590.7473-0.30270.1130.4308-0.1236-0.10240.24580.0681-0.0308-0.04340.22040.01670.1548-18.4047-1.633734.2656
1516.45598.9083-6.78447.6278-3.50422.8112-0.52090.70360.0136-0.51130.48460.3890.1821-0.27930.03640.1559-0.05-0.08090.22440.01240.1737-25.6265-7.306930.2786
1613.358310.70843.049112.04450.81153.4372-0.15580.61040.4172-0.25710.25670.0553-0.253-0.0913-0.10090.16750.00660.00940.22360.04130.1495-8.88263.12530.1727
175.8348.18582.567515.71170.27183.764-0.66160.90370.2591-0.65340.24290.1205-0.63481.25730.41870.3274-0.1889-0.01930.42710.09370.3082-2.19849.696333.7809
181.0449-3.91921.287414.7056-4.81561.6369-0.0645-0.04190.0860.13340.1439-0.36060.078-0.0255-0.07940.40850.1086-0.24780.3166-0.0510.478127.6367-34.46860.2299
190.82390.493-0.26472.98150.31463.1777-0.12270.06470.0937-0.03440.12880.4321-0.3957-0.4599-0.00610.09260.0405-0.00730.12160.00710.151217.1399-15.163143.172
202.38891.1732-0.39317.0302-5.31478.8733-0.0374-0.1743-0.14820.5343-0.11990.044-0.07140.09170.15730.13610.02370.02050.0309-0.01490.087921.3216-15.231354.3065
2110.25391.05410.20657.4286-3.42747.26620.055-0.1976-0.06870.5921-0.2077-0.0129-0.3119-0.14860.15260.1749-0.01640.05440.07220.00260.030619.472-24.732959.5076
228.3328-3.1222-1.74091.3304-1.924343.62520.2005-0.3161-0.10420.01030.25690.114-1.0421-1.2764-0.45740.14520.01970.0920.27840.04170.403511.4742-19.294247.0609
236.7682-3.04784.50428.7778-1.64778.0669-0.0830.0769-0.14420.5924-0.0491-0.33780.10660.34990.13210.0541-0.00170.00160.104800.107125.182-22.954548.6533
240.3199-0.18850.03352.3718-0.45021.76630.00970.0021-0.0573-0.0071-0.03420.13910.1521-0.06350.02450.0162-0.01860.00830.0812-0.00450.096221.3289-30.074643.8239
252.0309-1.8821-2.85786.43355.53259.7882-0.01620.1784-0.11490.2604-0.29130.56080.2061-0.63390.30750.028-0.02820.04610.0944-0.00030.137415.7793-34.444949.5646
262.2821-2.5237-0.98154.5937-0.52795.09490.07690.0551-0.1114-0.294-0.09790.19010.0932-0.07840.0210.0536-0.02580.01610.0623-0.0160.086822.2173-35.360641.5599
272.1850.4116-1.40112.6045-3.66748.4342-0.0761-0.0783-0.09650.14060.1120.33-0.3947-0.5664-0.03590.0448-0.0013-0.01230.2407-0.040.248610.4115-25.407337.4436
283.16550.62032.97493.07792.583611.0848-0.09710.3073-0.0865-0.25150.17450.0469-0.40020.2098-0.07740.0762-0.03070.01090.0770.01650.083323.2158-18.31830.6405
292.34240.658-3.00267.6565-0.565.4589-0.2790.3895-0.0958-0.58350.1834-0.38960.24760.0720.09560.0976-0.07010.01040.274-0.0370.068227.4987-22.542625.9241
305.39734.6934.16828.31050.58047.0929-0.27150.17730.299-0.0344-0.18290.1427-0.27430.20340.45440.0416-0.02260.02180.15670.03260.119734.3847-16.165231.444
311.58530.5221.88061.5833-0.78023.8062-0.15350.07450.0307-0.14660.05680.0647-0.1704-0.05630.09670.08780.0078-0.02220.1558-0.04860.11822.1817-22.315332.9559
3221.76717.9119-2.7985.85260.07382.6479-0.27760.129-1.1234-0.21860.0206-1.10070.28020.20030.25690.05730.01340.08780.19140.03450.382239.0022-23.876132.4833
3313.64127.28941.5586.1931.13470.2439-0.57120.661-0.1832-0.75910.5244-0.3132-0.11060.10060.04680.1388-0.05050.08420.2409-0.01540.239831.4855-25.320830.1929
345.54023.2121-5.44468.9233-7.07917.541-0.2680.6002-0.5819-0.8020.12680.40360.6428-0.52590.14130.2432-0.1418-0.02530.2956-0.07030.247717.2134-36.063632.4522
350.88711.3028-2.40371.9305-3.42667.51230.18110.0074-0.14410.16550.0394-0.2857-0.58580.09-0.22050.48100.13870.2784-0.03640.43912.7408-24.9746-12.2685
362.91570.7362-2.29728.2268-3.48938.0001-0.01440.2739-0.0709-0.1510.12790.39850.0896-0.2996-0.11350.0954-0.0001-0.06580.0793-0.01160.1287-5.1508-38.8538-1.6196
372.9993-1.3352-2.251718.2937-3.83068.46310.2678-0.1941-0.30050.3768-0.00431.43590.1643-0.857-0.26350.2816-0.09060.04970.27880.01960.2637-8.8367-47.893610.8545
381.4378-1.09451.6365.7479-2.66110.2890.1404-0.10910.1039-0.49110.28770.35320.1091-0.0983-0.42810.1331-0.0194-0.01740.03350.00280.1413-4.2459-46.2326-1.2241
396.9066-0.7597-1.61318.812-1.83516.5856-0.04170.30320.005-0.96770.04770.00150.4738-0.0569-0.0060.2566-0.0153-0.03060.07730.02060.0124-4.443-36.2182-11.535
4012.38582.3322-4.36767.662.900817.2510.0012-0.1670.0614-0.3805-0.07270.52630.6474-2.18280.07150.159-0.1063-0.01090.36790.03520.2564-12.6788-40.41551.428
419.16692.9865-7.4528.8739-4.37059.47460.0736-0.11960.3064-0.4234-0.1459-0.26520.19710.30640.07230.09790.0275-0.02150.0727-0.00360.0950.6348-36.5123-0.4044
420.18860.15150.54451.8606-1.19533.12970.0012-0.020.03930.00570.02740.1485-0.0123-0.1246-0.02860.07540.0112-0.00320.0628-0.00690.1075-2.7303-29.96943.9685
432.83691.32722.2663.42751.09234.4844-0.0671-0.0520.26540.0535-0.0460.3974-0.1853-0.27450.1130.07980.0426-0.02120.05630.01170.1184-5.8401-24.7772.4459
444.0645-1.31362.22134.0929-3.95166.6856-0.0711-0.54180.20640.26230.26230.28750.288-0.8695-0.19120.1761-0.03480.05650.238-0.02150.153-9.3395-35.959717.2903
453.3423-3.9851-3.38759.01425.827514.88550.08960.1104-0.106-0.1523-0.1004-0.18560.06310.47780.01080.09530.0002-0.03080.0614-0.00650.13911.6125-43.66649.6903
463.89861.49011.65594.7965-1.24473.6020.0416-0.32910.19320.4956-0.0504-0.0427-0.22940.09030.00880.14140.01120.00140.124-0.02670.0552.8891-37.719622.5921
473.1882-2.12811.49365.222-1.03485.89480.2188-0.115-0.13530.04380.0189-0.06560.29650.5008-0.23760.03940.018-0.04520.12610.00070.10229.6723-41.595516.5464
480.5505-0.9239-0.91484.6111-1.48564.6335-0.02080.0383-0.03510.35760.1440.1865-0.2348-0.3985-0.12320.0903-0.0085-0.00330.1890.00810.1131-4.3168-36.810916.9279
499.2124-3.99921.10846.18630.18231.7472-0.23930.15810.80970.3862-0.0076-0.7757-0.26420.45170.24690.1461-0.0206-0.0690.21090.03620.194413.0622-35.288715.3117
5012.0972-6.08492.35527.2519-1.07971.9472-0.1768-0.5260.23060.24650.2447-0.3546-0.27240.1891-0.06790.1244-0.0041-0.01880.1578-0.01560.06516.1446-33.525618.2282
5112.8741-5.62825.530728.2703-7.00443.2019-0.7303-0.10150.88111.12060.45710.2991-0.5183-0.18440.27320.63430.3736-0.03740.4212-0.16480.334-6.991-22.726315.4095
527.07334.28429.7684.03886.754413.98660.27210.594-0.31990.4694-0.01290.24120.61060.5795-0.25920.4877-0.0759-0.08240.30880.00930.29430.0573-6.6188-11.9738
531.9338-1.3099-0.06112.1992-1.06440.9864-0.0648-0.20930.29850.1301-0.066-0.4408-0.16650.23620.13080.2156-0.08770.04580.1867-0.03340.182840.723513.25884.5045
540.17781.630.900315.85016.47298.7302-0.0301-0.0130.0185-0.6235-0.1120.08130.176-0.26650.14210.25510.00770.01860.1650.01490.08435.3169.608-9.5495
554.4834-1.3207-2.1342.36474.029211.24880.02550.08460.0978-0.46860.1698-0.2953-0.21960.9317-0.19530.36040.01950.08080.24650.02250.18242.68783.8225-8.7044
568.51322.76445.65948.85770.175.8875-0.11280.1986-0.0717-0.1385-0.09-0.4724-0.22430.40650.20280.089-0.00060.04370.10640.01530.094239.54296.99352.4258
577.2921-2.07163.24455.7148-1.14195.69360.2269-0.0143-0.4271-0.2761-0.0184-0.00450.0719-0.1802-0.20850.1005-0.00480.01760.0696-0.00450.048335.82072.24414.3007
580.0302-0.06730.27472.3723-0.12252.65570.0090.01960.0085-0.1647-0.0894-0.22140.1240.17690.08040.13810.02570.02630.08350.00580.093637.271-3.35280.6172
594.73931.2956-4.95273.8081-1.52227.9418-0.0389-0.0662-0.0213-0.0437-0.0166-0.27220.46050.1120.05550.13490.02950.01510.0366-0.0070.049437.4313-8.22844.001
6015.980417.6577-4.76633.60458.956515.7942-0.81990.4901-0.1928-1.14461.4042-0.7177-0.26770.8851-0.58430.4966-0.13020.08390.5210.04910.432949.0760.58041.4941
613.8144-2.10640.07374.25621.49834.0577-0.2177-0.4438-0.16530.35440.1044-0.3013-0.080.40220.11330.09830.0018-0.07240.17870.10450.127442.79033.888321.0984
625.2769-0.46581.5536.744-1.993416.7709-0.1191-0.15990.2338-0.0510.05050.1212-0.6736-0.04080.06860.11240.0137-0.00680.0617-0.01550.053233.430212.700412.2854
632.78681.6538-2.354412.24171.71686.0144-0.0476-0.4393-0.10650.4788-0.15280.37990.4162-0.07370.20050.10150.01860.01270.18230.03370.044930.7894.027923.9247
643.8021-1.897-0.34265.51041.5464.5560.1046-0.07580.38710.007-0.2670.1425-0.3473-0.40690.16240.04840.0454-0.00460.1546-0.02980.095124.330611.622715.688
655.61430.23734.94640.2062-0.42246.4929-0.1347-0.17780.2488-0.0145-0.1241-0.0272-0.05950.1010.25880.1110.0124-0.01770.18440.03350.1337.83666.7416.0446
663.4347-2.6607-0.49183.59140.52722.4716-0.05640.3772-0.2920.1916-0.13870.31470.0424-0.17640.19510.0736-0.0063-0.00310.11010.01190.080626.97773.878416.4666
679.4916-4.98840.01645.520.40363.66-0.1856-0.4473-0.13790.2790.21650.14560.2587-0.2764-0.03090.11530.0174-0.00350.09750.02610.014730.80690.578518.6355
683.6999-5.4769-6.89118.97429.614813.2329-0.5992-0.153-0.19331.1019-0.1411-0.34580.82490.49350.74020.3850.0302-0.14240.30150.18590.525341.3732-9.461414.0013
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A986 - 991
2X-RAY DIFFRACTION2A992 - 1010
3X-RAY DIFFRACTION3A1011 - 1018
4X-RAY DIFFRACTION4A1019 - 1030
5X-RAY DIFFRACTION5A1031 - 1041
6X-RAY DIFFRACTION6A1042 - 1065
7X-RAY DIFFRACTION7A1066 - 1087
8X-RAY DIFFRACTION8A1088 - 1105
9X-RAY DIFFRACTION9A1106 - 1111
10X-RAY DIFFRACTION10A1112 - 1123
11X-RAY DIFFRACTION11A1124 - 1131
12X-RAY DIFFRACTION12A1132 - 1137
13X-RAY DIFFRACTION13A1138 - 1153
14X-RAY DIFFRACTION14A1154 - 1159
15X-RAY DIFFRACTION15A1160 - 1167
16X-RAY DIFFRACTION16A1168 - 1173
17X-RAY DIFFRACTION17A1174 - 1179
18X-RAY DIFFRACTION18B986 - 991
19X-RAY DIFFRACTION19B992 - 1006
20X-RAY DIFFRACTION20B1007 - 1015
21X-RAY DIFFRACTION21B1016 - 1026
22X-RAY DIFFRACTION22B1027 - 1032
23X-RAY DIFFRACTION23B1033 - 1042
24X-RAY DIFFRACTION24B1043 - 1064
25X-RAY DIFFRACTION25B1065 - 1077
26X-RAY DIFFRACTION26B1078 - 1086
27X-RAY DIFFRACTION27B1087 - 1098
28X-RAY DIFFRACTION28B1099 - 1111
29X-RAY DIFFRACTION29B1112 - 1123
30X-RAY DIFFRACTION30B1124 - 1134
31X-RAY DIFFRACTION31B1135 - 1154
32X-RAY DIFFRACTION32B1155 - 1162
33X-RAY DIFFRACTION33B1163 - 1171
34X-RAY DIFFRACTION34B1172 - 1179
35X-RAY DIFFRACTION35C986 - 991
36X-RAY DIFFRACTION36C992 - 997
37X-RAY DIFFRACTION37C998 - 1004
38X-RAY DIFFRACTION38C1005 - 1013
39X-RAY DIFFRACTION39C1014 - 1026
40X-RAY DIFFRACTION40C1027 - 1032
41X-RAY DIFFRACTION41C1033 - 1041
42X-RAY DIFFRACTION42C1042 - 1065
43X-RAY DIFFRACTION43C1066 - 1087
44X-RAY DIFFRACTION44C1088 - 1105
45X-RAY DIFFRACTION45C1106 - 1111
46X-RAY DIFFRACTION46C1112 - 1122
47X-RAY DIFFRACTION47C1123 - 1137
48X-RAY DIFFRACTION48C1138 - 1153
49X-RAY DIFFRACTION49C1154 - 1162
50X-RAY DIFFRACTION50C1163 - 1172
51X-RAY DIFFRACTION51C1173 - 1179
52X-RAY DIFFRACTION52D986 - 991
53X-RAY DIFFRACTION53D992 - 1008
54X-RAY DIFFRACTION54D1009 - 1019
55X-RAY DIFFRACTION55D1020 - 1029
56X-RAY DIFFRACTION56D1030 - 1038
57X-RAY DIFFRACTION57D1039 - 1050
58X-RAY DIFFRACTION58D1051 - 1068
59X-RAY DIFFRACTION59D1069 - 1085
60X-RAY DIFFRACTION60D1086 - 1091
61X-RAY DIFFRACTION61D1092 - 1104
62X-RAY DIFFRACTION62D1105 - 1113
63X-RAY DIFFRACTION63D1114 - 1124
64X-RAY DIFFRACTION64D1125 - 1137
65X-RAY DIFFRACTION65D1138 - 1148
66X-RAY DIFFRACTION66D1149 - 1163
67X-RAY DIFFRACTION67D1164 - 1173
68X-RAY DIFFRACTION68D1174 - 1179

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