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- PDB-4qj6: Crystal structure of inactive HIV-1 protease variant (I50V/A71V) ... -

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Basic information

Entry
Database: PDB / ID: 4qj6
TitleCrystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with p1-p6 substrate variant (L449F)
Components
  • Protease
  • p1-p6 peptide
KeywordsHYDROLASE / co-evolution / protease
Function / homology
Function and homology information


viral budding via host ESCRT complex / HIV-1 retropepsin / : / retroviral ribonuclease H / exoribonuclease H / : / exoribonuclease H activity / host multivesicular body / DNA integration / RNA-directed DNA polymerase ...viral budding via host ESCRT complex / HIV-1 retropepsin / : / retroviral ribonuclease H / exoribonuclease H / : / exoribonuclease H activity / host multivesicular body / DNA integration / RNA-directed DNA polymerase / viral genome integration into host DNA / viral penetration into host nucleus / establishment of integrated proviral latency / RNA-directed DNA polymerase activity / Transferases; Transferring phosphorus-containing groups; Nucleotidyltransferases / RNA-DNA hybrid ribonuclease activity / viral nucleocapsid / DNA recombination / Hydrolases; Acting on ester bonds / DNA-directed DNA polymerase / aspartic-type endopeptidase activity / DNA-directed DNA polymerase activity / symbiont entry into host cell / symbiont-mediated suppression of host gene expression / lipid binding / host cell nucleus / host cell plasma membrane / virion membrane / structural molecule activity / proteolysis / DNA binding / RNA binding / zinc ion binding / membrane
Similarity search - Function
Gag protein p6 / Gag protein p6 / gag protein p24 N-terminal domain / Reverse transcriptase connection / Reverse transcriptase connection domain / Reverse transcriptase thumb / Reverse transcriptase thumb domain / Integrase Zinc binding domain / Zinc finger integrase-type profile. / Integrase-like, N-terminal ...Gag protein p6 / Gag protein p6 / gag protein p24 N-terminal domain / Reverse transcriptase connection / Reverse transcriptase connection domain / Reverse transcriptase thumb / Reverse transcriptase thumb domain / Integrase Zinc binding domain / Zinc finger integrase-type profile. / Integrase-like, N-terminal / Integrase DNA binding domain / Integrase, C-terminal domain superfamily, retroviral / Integrase, N-terminal zinc-binding domain / Integrase, C-terminal, retroviral / Integrase DNA binding domain profile. / Immunodeficiency lentiviral matrix, N-terminal / gag gene protein p17 (matrix protein) / RNase H / Integrase core domain / Integrase, catalytic core / Integrase catalytic domain profile. / Retroviral nucleocapsid Gag protein p24, C-terminal domain / Gag protein p24 C-terminal domain / Retropepsin-like catalytic domain / Matrix protein, lentiviral and alpha-retroviral, N-terminal / Ribonuclease H domain / RNase H type-1 domain profile. / Reverse transcriptase (RNA-dependent DNA polymerase) / Reverse transcriptase domain / Reverse transcriptase (RT) catalytic domain profile. / Retropepsins / Retroviral aspartyl protease / Aspartyl protease, retroviral-type family profile. / Peptidase A2A, retrovirus, catalytic / Retrovirus capsid, C-terminal / Retroviral matrix protein / Retrovirus capsid, N-terminal / zinc finger / Zinc knuckle / Zinc finger, CCHC-type superfamily / Cathepsin D, subunit A; domain 1 / Acid Proteases / Zinc finger, CCHC-type / Zinc finger CCHC-type profile. / Ribonuclease H superfamily / Aspartic peptidase, active site / Eukaryotic and viral aspartyl proteases active site. / Aspartic peptidase domain superfamily / Ribonuclease H-like superfamily / Reverse transcriptase/Diguanylate cyclase domain / DNA/RNA polymerase superfamily / Beta Barrel / Mainly Beta
Similarity search - Domain/homology
Gag polyprotein / Gag-Pol polyprotein
Similarity search - Component
Biological speciesHuman immunodeficiency virus type 1
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.5 Å
AuthorsLin, K.H. / Schiffer, C.A.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2014
Title: Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Authors: Ozen, A. / Lin, K.H. / Kurt Yilmaz, N. / Schiffer, C.A.
History
DepositionJun 3, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 29, 2014Provider: repository / Type: Initial release
Revision 1.1Nov 26, 2014Group: Database references
Revision 1.2Dec 3, 2014Group: Database references
Revision 1.3Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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 / _struct_ref_seq_dif.details / _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

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Assembly

Deposited unit
A: Protease
B: Protease
C: Protease
D: Protease
E: p1-p6 peptide
F: p1-p6 peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,9228
Polymers45,7306
Non-polymers1922
Water7,278404
1
A: Protease
B: Protease
E: p1-p6 peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)23,0575
Polymers22,8653
Non-polymers1922
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5640 Å2
ΔGint-53 kcal/mol
Surface area9590 Å2
MethodPISA
2
C: Protease
D: Protease
F: p1-p6 peptide


Theoretical massNumber of molelcules
Total (without water)22,8653
Polymers22,8653
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5220 Å2
ΔGint-25 kcal/mol
Surface area9610 Å2
MethodPISA
Unit cell
Length a, b, c (Å)51.375, 59.759, 60.593
Angle α, β, γ (deg.)90.00, 99.18, 90.00
Int Tables number4
Space group name H-MP1211
Detailsbiological assembly is a homodimer

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Components

#1: Protein
Protease / / Retropepsin


Mass: 10828.831 Da / Num. of mol.: 4 / Mutation: Q7K, D25N, I50V, A71V
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus type 1 (ARV2/SF2 ISOLATE)
Gene: gag-pol / Plasmid: pXC35 / Production host: Escherichia coli (E. coli) / Strain (production host): Tap106 / References: UniProt: P03369, HIV-1 retropepsin
#2: Protein/peptide p1-p6 peptide / p6*


Mass: 1207.341 Da / Num. of mol.: 2 / Source method: obtained synthetically
Source: (synth.) Human immunodeficiency virus type 1 (ARV2/SF2 ISOLATE)
References: UniProt: P03349*PLUS
#3: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 404 / 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: 2.01 Å3/Da / Density % sol: 38.74 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / pH: 6.2
Details: ammonium sulfate, sodium citrate, sodium phosphate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 14-BM-C / Wavelength: 0.979 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 25, 2011
RadiationMonochromator: Ge(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 1.5→50 Å / Num. all: 219497 / Num. obs: 56731 / % possible obs: 97.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 2 / Redundancy: 3.9 % / Rsym value: 0.056 / Net I/σ(I): 20.75
Reflection shellResolution: 1.5→1.55 Å / Redundancy: 2.8 % / Mean I/σ(I) obs: 2.87 / Num. unique all: 4861 / Rsym value: 0.379 / % possible all: 83.9

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASERphasing
REFMAC5.7.0032refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.5→30.83 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.951 / SU B: 3.017 / SU ML: 0.059 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.085 / ESU R Free: 0.087 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.208 2885 5.1 %RANDOM
Rwork0.17108 ---
obs0.17298 53823 97.39 %-
all-219497 --
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: 22.711 Å2
Baniso -1Baniso -2Baniso -3
1--1.27 Å20 Å2-0.42 Å2
2--0.15 Å2-0 Å2
3---1.12 Å2
Refinement stepCycle: LAST / Resolution: 1.5→30.83 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3178 0 10 404 3592
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0090.0193675
X-RAY DIFFRACTIONr_bond_other_d0.0010.023722
X-RAY DIFFRACTIONr_angle_refined_deg1.3851.9895029
X-RAY DIFFRACTIONr_angle_other_deg0.71638583
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.0375493
X-RAY DIFFRACTIONr_dihedral_angle_2_deg39.27924.776134
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.4315658
X-RAY DIFFRACTIONr_dihedral_angle_4_deg14.921521
X-RAY DIFFRACTIONr_chiral_restr0.0850.2578
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.0214259
X-RAY DIFFRACTIONr_gen_planes_other0.0010.02782
X-RAY DIFFRACTIONr_mcbond_it0.5910.9721900
X-RAY DIFFRACTIONr_mcbond_other0.590.9711899
X-RAY DIFFRACTIONr_mcangle_it0.9721.4522417
X-RAY DIFFRACTIONr_mcangle_other0.9721.4532418
X-RAY DIFFRACTIONr_scbond_it0.6941.0961775
X-RAY DIFFRACTIONr_scbond_other0.6771.0881768
X-RAY DIFFRACTIONr_scangle_other1.0651.5952601
X-RAY DIFFRACTIONr_long_range_B_refined6.8029.5113854
X-RAY DIFFRACTIONr_long_range_B_other6.8019.523855
LS refinement shellResolution: 1.499→1.537 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.267 175 -
Rwork0.234 3295 -
obs-4861 81.15 %
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)
13.16171.79653.5022.5039-0.18667.084-0.2985-0.08160.1695-0.10570.13330.1118-0.4933-0.33350.16520.20980.0204-0.01330.0634-0.01160.1232-5.52869.6307-5.6823
219.25651.68753.35782.91-0.51413.1178-0.2323-0.22050.42590.07780.22920.3453-0.0817-0.0810.0030.09720.02240.01240.0638-0.01320.1352-11.84385.08410.3945
39.91942.45962.19616.86133.81096.0707-0.0558-0.08280.23480.0825-0.08910.29980.151-0.48720.14490.06090.0124-0.00930.126-0.01280.0694-25.95131.43-0.3654
420.1796-4.8095-5.29321.14831.30042.705-0.0417-0.32980.66080.01410.0753-0.161-0.01040.0482-0.03360.1349-0.00140.00050.0865-0.04030.1434-19.14723.02332.3097
53.1239-0.6946-0.69424.58841.25492.4582-0.0152-0.00570.04080.00020.040.0038-0.00820.0382-0.02480.0962-0.0046-0.00530.07630.00510.0628-8.3741-4.9009-4.832
69.1245-1.965-8.01691.5392.780417.6602-0.2552-0.0992-0.18890.18210.0770.02940.35870.03910.17820.1051-0.0127-0.00670.04670.00290.0782-16.871-8.13891.4825
710.52221.3732-0.302110.45942.59512.5726-0.07840.0125-0.4773-0.0980.08690.8495-0.20920.0235-0.00850.0612-0.0029-0.00050.09480.02630.152-27.8239-12.90381.6498
821.435.25223.03236.56951.39962.4347-0.22370.6913-0.4169-0.21440.22840.33770.1230.1896-0.00480.11710.00140.01270.0783-0.00180.143-16.4212-18.8960.9554
98.75917.83511.217511.54251.39262.6692-0.0214-0.0129-0.21260.08310.0055-0.1666-0.19880.04630.01590.0829-0.0008-0.00990.07150.03080.0768-6.6505-14.62315.4261
1013.5695-3.46826.63022.2889-3.03957.0221-0.078-0.2146-0.44740.09850.14760.14750.0391-0.1367-0.06960.0844-0.01750.00170.03010.0060.1421-20.9-15.33462.1877
113.18283.18472.789719.3755-3.54474.9859-0.01560.1603-0.3224-0.250.2919-0.25060.0963-0.0036-0.27630.0717-0.01720.01670.1694-0.04320.0843-24.8507-7.1433-6.7454
1218.09179.3091-1.02849.0199-10.653124.34570.505-0.58911.73180.1381-0.2860.92890.1658-0.0494-0.2190.2280.03440.05110.1251-0.03420.2417-21.88553.5498-9.0235
132.1187-2.44043.7543.0722-4.86048.23140.03640.0918-0.0606-0.03730.032-0.0341-0.0466-0.0585-0.06850.0995-0.02550.01610.1206-0.04630.1321-21.1958-8.7234-4.9586
142.0428-0.6411-1.19270.5604-0.41272.74650.0399-0.08010.04560.04550.0759-0.0177-0.02250.0163-0.11580.1128-0.0046-0.01340.0836-0.01080.0733-13.4453-5.98690.4662
154.5493-0.52530.82293.2914-0.9385.5898-0.14980.10660.20690.02730.03760.0686-0.1061-0.05920.11230.0973-0.0079-0.01020.0960.00710.0572-15.3551-2.5083-11.8438
1616.16953.73233.15224.32590.90975.8044-0.16030.5762-0.3094-0.31340.2308-0.0433-0.21140.398-0.07060.1375-0.02730.00360.08490.01820.0433-3.2832.5589-13.8859
174.12886.6495-3.118218.4567-11.200511.046-0.060.23640.026-0.7892-0.0025-0.54930.06790.11860.06250.2189-0.03750.08310.16310.00410.125-4.0937-1.6896-16.5125
185.0406-3.00675.17641.8531-2.71139.11150.2030.1953-0.4018-0.1099-0.01470.22990.31460.2286-0.18830.1265-0.03520.01320.2329-0.08960.1103-6.1635-9.1995-13.3832
1920.5071.31796.34922.30562.20265.0014-0.06770.7662-0.1431-0.18310.1657-0.3624-0.07620.331-0.0980.0861-0.01480.03650.1034-0.00080.123712.3786-6.7205-8.824
2014.1667-7.0211-0.58417.28780.44160.67460.02450.3019-0.0586-0.1646-0.0639-0.162200.0420.03940.0883-0.01070.00420.1086-0.02270.0646.2704-8.496-7.8267
213.83780.75022.03212.99131.07165.00720.0376-0.0267-0.04060.08360.0054-0.08610.02920.0357-0.04310.0941-0.01410.00220.0665-0.00360.0824-1.7088-0.57770.3477
227.2455-6.2043-0.395116.7026-1.3882.5399-0.0685-0.0412-0.30140.1433-0.06970.00290.16720.12290.13820.092-0.0053-0.00020.08720.00190.06947.886-9.57481.5528
238.3384.0549-1.54086.8951.50449.07940.2153-0.15440.1683-0.4213-0.1179-0.5167-0.08410.7551-0.09730.08590.00680.01910.17680.02250.247717.9867-5.92515.6959
2421.06048.4441-4.72636.0836-2.37577.3348-0.2351-0.55350.47140.1367-0.0035-0.0103-0.31270.33340.23860.0929-0.0221-0.04340.10460.00310.074611.582-2.49413.5065
2517.66663.80269.15662.4282.45794.89380.0847-0.55540.18590.1407-0.19490.08880.0904-0.30960.11020.1612-0.0317-0.00220.13540.01650.0655-2.3565-7.11779.8315
2621.766.31861.18791.8997-0.13323.71970.2214-0.4938-0.37530.0336-0.1196-0.09550.19670.0113-0.10180.1081-0.0088-0.02380.14510.02020.06811.9264-9.280411.6096
271.59222.0074-2.52473.0292-4.6388.72360.0678-0.15640.01920.0371-0.2151-0.09570.05470.40290.14730.0657-0.0153-0.02390.10710.00160.117313.6995-0.68594.016
2816.1534-0.61825.794119.5154-9.499221.87990.33350.9754-0.332-0.80930.1099-0.209-0.29450.0484-0.44340.1293-0.02580.00910.1617-0.00250.067511.2711.422-11.4098
290.7171.6023-1.45664.4534-3.39422.98580.0411-0.09030.0008-0.017-0.0634-0.065-0.03240.15980.02240.0954-0.02-0.01240.10120.00230.105710.4345-0.86731.8964
301.3697-0.99740.34792.3188-0.34510.84140.04910.0139-0.05030.0001-0.05480.02590.04360.06340.00580.0924-0.00970.00430.07470.00090.08252.7871-5.7324-0.1923
317.6472-0.57132.32065.50770.15441.6639-0.1310.17310.2264-0.2170.0257-0.05910.02180.17810.10530.0976-0.02390.00160.06880.01630.09524.79735.3989-5.9729
3223.62966.00297.6085.97292.38733.2592-0.2855-0.24140.28230.06260.03530.2302-0.1774-0.14910.25020.1276-0.01040.01120.09480.01010.0591-7.35955.5828-11.3605
3323.1861-7.3856-16.3773.935910.131426.8443-0.67590.242-1.01010.38830.25250.22990.95940.78970.42340.19690.04350.11540.1365-0.06790.3559-14.1069-24.3473-35.4343
3414.44556.89633.54517.72252.40822.77320.1734-0.5673-0.5980.3858-0.1493-0.54410.2998-0.2105-0.02420.14750.0087-0.00830.07830.00240.1139-16.6836-22.136-27.0565
3521.16754.72363.2381.7430.03862.2298-0.09280.0707-0.2254-0.04120.1371-0.06090.14520.2974-0.04430.0740.04990.02330.1786-0.04260.20311.306-17.1108-28.6954
368.3399-3.20285.21151.4953-1.91615.6292-0.23970.0805-0.31150.0410.1352-0.0896-0.0750.0970.10450.0994-0.02210.05850.1354-0.0770.2717-6.4861-15.0647-28.9703
378.94241.08584.88080.71180.83642.8305-0.14090.2035-0.1099-0.14680.136-0.0857-0.14890.11850.00480.0995-0.01220.02150.1158-0.0250.1347-7.646-6.2444-32.9522
3831.27144.0967-8.94040.94850.41388.66350.0424-0.1119-0.09470.01720.0871-0.06380.03270.2948-0.12950.14320.0344-0.04260.15990.07350.18861.9262-6.2099-23.5137
396.7943-6.4226-1.765319.0648-8.29210.99040.22460.29530.3606-0.5385-0.0426-0.3299-0.05540.7418-0.1820.0726-0.0858-0.0070.3628-0.02920.14757.47060.3776-31.6058
4017.0815-0.0741-6.11641.11121.44354.0086-0.14690.61970.1394-0.07890.1592-0.0099-0.0238-0.0573-0.01230.1646-0.0020.02570.1054-0.0170.1132-5.54883.8896-31.3356
4116.80435.35310.70012.88460.95662.1434-0.0977-0.5090.4489-0.0301-0.17310.199-0.11370.02750.27070.11610.02130.01060.0628-0.0120.0892-9.63772.688-25.9452
429.2271-2.1148-3.202412.75595.50072.97770.08420.3968-0.0355-0.56130.0538-0.5085-0.2571-0.0612-0.13810.0989-0.0510.00870.10370.03640.1683.0023-1.1507-34.1328
437.672212.3836-0.838432.0546-3.28552.7957-0.07490.3134-0.55050.180.1097-0.53820.0844-0.2207-0.03480.0549-0.01730.02210.1203-0.08920.17532.8946-13.9347-35.4685
4410.86023.62840.813118.18651.55527.6906-0.02240.3038-0.6032-0.4127-0.1945-0.83160.3411-0.05050.21680.1037-0.01490.0360.1489-0.1250.17311.4041-17.5402-39.45
453.98091.4551-0.06752.51471.58914.86690.0243-0.0623-0.11670.11-0.0526-0.2419-0.07930.15220.02840.07370.00160.01420.05560.0030.0913-3.138-4.342-28.7438
461.05920.69415.21693.64271.531626.91220.0137-0.0616-0.01930.2175-0.1337-0.1964-0.0112-0.30820.120.0961-0.01820.00990.0889-0.01480.1717-7.2972-10.7306-28.2166
477.64752.3598-0.94515.89880.30052.3063-0.36940.8035-0.7343-0.32820.4211-0.5983-0.09630.1412-0.05170.1108-0.06750.09790.2234-0.13350.1317-6.5648-12.1043-40.7153
4820.35776.49853.23266.94281.10294.5827-0.4620.3520.0378-0.59920.5874-0.2399-0.0872-0.1932-0.12540.1217-0.09720.07640.1444-0.07690.0731-17.5983-18.8903-42.0355
495.39699.46122.259617.61540.458312.8726-0.60650.27660.0886-1.03430.52350.1436-0.2797-0.07390.0830.1283-0.12880.05260.2314-0.09830.0648-16.6035-15.1671-45.4307
5013.3327-0.88190.31743.12140.84324.6265-0.17560.94660.3282-0.12730.21750.0219-0.14480.1065-0.04190.1452-0.0594-0.00630.20720.03280.0194-16.1165-7.247-43.0329
5113.5103-0.9374-8.82323.7491-0.4148.7312-0.03470.2179-0.0379-0.0430.10170.21460.1179-0.249-0.06690.0992-0.0252-0.02160.10120.02010.0419-34.0001-9.6862-38.1026
5223.23097.13916.054710.74010.42371.821-0.3718-0.30990.7667-0.0830.18030.3499-0.1132-0.11710.19150.17310.0048-0.00740.10610.02650.0867-34.1392-4.8869-38.1485
533.038-0.84710.56791.83710.25780.2285-0.03950.18390.0051-0.05110.028-0.095-0.01250.06840.01150.1065-0.01340.01190.0960.00360.0798-19.8205-11.7897-32.5139
548.6433-7.91241.964314.3711-1.96131.8432-0.131-0.0550.32870.1421-0.0043-0.1549-0.1046-0.06790.13530.0848-0.01080.00670.0918-0.00520.07-27.94-6.0896-28.2218
558.34352.8611-5.44138.6865-5.815213.4026-0.2654-0.06840.0041-0.14960.1070.18430.3351-0.63820.15840.03690.0124-0.00920.1373-0.03710.0881-38.9142-6.894-24.3717
5631.32795.80630.71981.08030.08590.69840.0506-0.6006-0.3110.0158-0.1093-0.06380.0929-0.10610.05870.1876-0.0170.00130.1751-0.01730.0441-30.572-8.0332-16.3574
5711.6842.974-3.4632.6017-2.75942.9398-0.3892-0.04810.0758-0.24730.2694-0.11360.2567-0.2530.11980.1578-0.0480.01190.119-0.03680.0176-17.5808-4.7468-20.9552
5814.89615.14713.14562.86410.8943.198-0.0927-0.30120.4530.2479-0.00330.0403-0.088-0.11860.0960.10440.0083-0.0010.1345-0.01740.0629-28.5345-5.2573-19.8791
593.19832.60061.8813.44416.13537.02990.1038-0.2569-0.09750.4908-0.20660.00790.3925-0.14020.10280.0847-0.01740.02530.10240.00850.0714-35.74-14.8635-24.3033
6014.8724-0.0679-18.99676.10342.912226.0718-0.0460.47940.1761-0.44740.00220.0061-0.1771-0.66250.04390.11580.0033-0.01920.10820.02710.1692-34.0889-14.6492-36.4975
611.9588-0.4512-2.1743.5406-0.893514.6653-0.07650.263-0.134-0.3940.03080.05370.49890.00290.04570.129-0.00380.00130.1004-0.01370.0851-33.0031-18.4423-36.7263
621.9518-0.76280.1611.32810.27131.2262-0.0046-0.02480.0772-0.01550.0072-0.0585-0.0525-0.0167-0.00260.0938-0.0086-0.00170.0763-0.00070.0729-25.6215-8.5306-28.5994
637.27431.3702-2.37034.3730.15633.8707-0.33710.2998-0.122-0.14630.3173-0.14520.0065-0.21550.01980.0952-0.03010.00560.097-0.02350.0699-25.7014-20.1464-33.9299
644.28654.8803-4.27338.3295-1.92487.3816-0.3002-0.1073-0.4585-0.16760.2774-0.93570.48470.51680.02280.1069-0.02890.06990.1668-0.11970.1798-14.5818-21.7088-38.8034
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 7
2X-RAY DIFFRACTION2A8 - 12
3X-RAY DIFFRACTION3A13 - 18
4X-RAY DIFFRACTION4A19 - 23
5X-RAY DIFFRACTION5A24 - 29
6X-RAY DIFFRACTION6A30 - 35
7X-RAY DIFFRACTION7A36 - 42
8X-RAY DIFFRACTION8A43 - 47
9X-RAY DIFFRACTION9A48 - 54
10X-RAY DIFFRACTION10A55 - 59
11X-RAY DIFFRACTION11A60 - 64
12X-RAY DIFFRACTION12A65 - 70
13X-RAY DIFFRACTION13A71 - 77
14X-RAY DIFFRACTION14A78 - 88
15X-RAY DIFFRACTION15A89 - 94
16X-RAY DIFFRACTION16A95 - 99
17X-RAY DIFFRACTION17B1 - 5
18X-RAY DIFFRACTION18B6 - 9
19X-RAY DIFFRACTION19B10 - 18
20X-RAY DIFFRACTION20B19 - 24
21X-RAY DIFFRACTION21B25 - 30
22X-RAY DIFFRACTION22B31 - 35
23X-RAY DIFFRACTION23B36 - 41
24X-RAY DIFFRACTION24B42 - 45
25X-RAY DIFFRACTION25B46 - 50
26X-RAY DIFFRACTION26B51 - 56
27X-RAY DIFFRACTION27B57 - 64
28X-RAY DIFFRACTION28B65 - 70
29X-RAY DIFFRACTION29B71 - 78
30X-RAY DIFFRACTION30B79 - 88
31X-RAY DIFFRACTION31B89 - 94
32X-RAY DIFFRACTION32B95 - 99
33X-RAY DIFFRACTION33C1 - 5
34X-RAY DIFFRACTION34C6 - 9
35X-RAY DIFFRACTION35C10 - 18
36X-RAY DIFFRACTION36C19 - 26
37X-RAY DIFFRACTION37C27 - 33
38X-RAY DIFFRACTION38C34 - 37
39X-RAY DIFFRACTION39C38 - 42
40X-RAY DIFFRACTION40C43 - 49
41X-RAY DIFFRACTION41C50 - 56
42X-RAY DIFFRACTION42C57 - 61
43X-RAY DIFFRACTION43C62 - 66
44X-RAY DIFFRACTION44C67 - 72
45X-RAY DIFFRACTION45C73 - 81
46X-RAY DIFFRACTION46C82 - 86
47X-RAY DIFFRACTION47C87 - 94
48X-RAY DIFFRACTION48C95 - 99
49X-RAY DIFFRACTION49D1 - 5
50X-RAY DIFFRACTION50D6 - 10
51X-RAY DIFFRACTION51D11 - 17
52X-RAY DIFFRACTION52D18 - 21
53X-RAY DIFFRACTION53D22 - 29
54X-RAY DIFFRACTION54D30 - 35
55X-RAY DIFFRACTION55D36 - 41
56X-RAY DIFFRACTION56D42 - 46
57X-RAY DIFFRACTION57D47 - 53
58X-RAY DIFFRACTION58D54 - 58
59X-RAY DIFFRACTION59D59 - 62
60X-RAY DIFFRACTION60D63 - 66
61X-RAY DIFFRACTION61D67 - 73
62X-RAY DIFFRACTION62D74 - 88
63X-RAY DIFFRACTION63D89 - 94
64X-RAY DIFFRACTION64D95 - 99

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