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- PDB-3oxw: Crystal Structure of HIV-1 I50V, A71V Protease in Complex with th... -

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Basic information

Entry
Database: PDB / ID: 3oxw
TitleCrystal Structure of HIV-1 I50V, A71V Protease in Complex with the Protease Inhibitor Darunavir
ComponentsHIV-1 Protease
KeywordsHydrolase/Hydrolase Inhibitor / HIV-1 protease / inhibitor resistance / AIDS / Aspartyl protease / drug resistance / Hydrolase-Hydrolase Inhibitor complex
Function / homology
Function and homology information


HIV-1 retropepsin / symbiont-mediated activation of host apoptosis / retroviral ribonuclease H / exoribonuclease H / exoribonuclease H activity / host multivesicular body / DNA integration / viral genome integration into host DNA / RNA-directed DNA polymerase / establishment of integrated proviral latency ...HIV-1 retropepsin / symbiont-mediated activation of host apoptosis / retroviral ribonuclease H / exoribonuclease H / exoribonuclease H activity / host multivesicular body / DNA integration / viral genome integration into host DNA / RNA-directed DNA polymerase / establishment of integrated proviral latency / viral penetration into host nucleus / RNA stem-loop binding / symbiont-mediated suppression of host gene expression / RNA-directed DNA polymerase activity / host cell / RNA-DNA hybrid ribonuclease activity / Transferases; Transferring phosphorus-containing groups; Nucleotidyltransferases / viral nucleocapsid / DNA recombination / DNA-directed DNA polymerase / Hydrolases; Acting on ester bonds / aspartic-type endopeptidase activity / DNA-directed DNA polymerase activity / symbiont entry into host cell / lipid binding / host cell nucleus / host cell plasma membrane / structural molecule activity / virion membrane / proteolysis / DNA binding / zinc ion binding / membrane
Similarity search - Function
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 ...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 / Cathepsin D, subunit A; domain 1 / Acid Proteases / Zinc finger, CCHC-type superfamily / Zinc finger, CCHC-type / Zinc finger CCHC-type profile. / Aspartic peptidase, active site / Eukaryotic and viral aspartyl proteases active site. / Ribonuclease H superfamily / 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
Chem-017 / ACETATE ION / PHOSPHATE ION / Gag-Pol polyprotein
Similarity search - Component
Biological speciesHIV-1 M:B_ARV2/SF2 (virus)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.95 Å
AuthorsMittal, S. / Bandaranayake, R.M. / Schiffer, C.A.
CitationJournal: J.Virol. / Year: 2013
Title: Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50.
Authors: Mittal, S. / Bandaranayake, R.M. / King, N.M. / Prabu-Jeyabalan, M. / Nalam, M.N. / Nalivaika, E.A. / Yilmaz, N.K. / Schiffer, C.A.
History
DepositionSep 22, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 28, 2011Provider: repository / Type: Initial release
Revision 1.1Apr 1, 2015Group: Database references
Revision 1.2Nov 8, 2017Group: Refinement description / Category: software
Revision 1.3Sep 6, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif / struct_site
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _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

Downloads & links

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Assembly

Deposited unit
B: HIV-1 Protease
A: HIV-1 Protease
D: HIV-1 Protease
C: HIV-1 Protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,55822
Polymers43,2634
Non-polymers2,29518
Water2,540141
1
B: HIV-1 Protease
A: HIV-1 Protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,76311
Polymers21,6322
Non-polymers1,1319
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6380 Å2
ΔGint-33 kcal/mol
Surface area9340 Å2
MethodPISA
2
D: HIV-1 Protease
C: HIV-1 Protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)22,79611
Polymers21,6322
Non-polymers1,1649
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5790 Å2
ΔGint-34 kcal/mol
Surface area9160 Å2
MethodPISA
Unit cell
Length a, b, c (Å)50.620, 63.344, 58.648
Angle α, β, γ (deg.)90.00, 97.33, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 1 types, 4 molecules BADC

#1: Protein
HIV-1 Protease / Retropepsin / PR


Mass: 10815.790 Da / Num. of mol.: 4 / Mutation: Q7K, I50V, A71V
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HIV-1 M:B_ARV2/SF2 (virus) / Strain: SF2 / Gene: gag-pol / Plasmid: pXC35 / Production host: Escherichia coli (E. coli) / Strain (production host): TAP106 / References: UniProt: P03369, HIV-1 retropepsin

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Non-polymers , 6 types, 159 molecules

#2: Chemical ChemComp-017 / (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE / Darunavir / TMC114 / UIC-94017


Mass: 547.664 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C27H37N3O7S / Comment: medication, antiretroviral*YM
#3: Chemical ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: PO4
#4: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H3O2
#5: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C2H6O2
#6: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 141 / 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: 2.16 Å3/Da / Density % sol: 42.94 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / pH: 6.2
Details: 126mM Phosphate buffer pH 6.2, 63mM Sodium Citrate, 18-33% Ammonium Sulfate, 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: 0.9 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD
Details: Bent conical Si-mirror (Rh coated), Bent Ge(111) monochromator
RadiationProtocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9 Å / Relative weight: 1
ReflectionResolution: 1.95→50 Å / Num. obs: 26676 / % possible obs: 99.6 % / Redundancy: 4.4 % / Rmerge(I) obs: 0.088 / Net I/σ(I): 8.4
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsDiffraction-ID% possible all
1.95-2.024.50.37199.5
2.02-2.14.50.3199.6
2.1-2.24.50.249199.7
2.2-2.314.50.204199.6
2.31-2.464.50.178199.9
2.46-2.654.50.148199.9
2.65-2.914.50.1161100
2.91-3.334.40.087199.8
3.33-4.24.30.063199.8
4.2-504.30.052198.2

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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
Starting model: PDB entry 1TSU

1tsu


Resolution: 1.95→31.67 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.939 / Occupancy max: 1 / Occupancy min: 0.01 / SU B: 7.814 / SU ML: 0.109 / SU R Cruickshank DPI: 0.1755 / Cross valid method: THROUGHOUT / ESU R: 0.181 / ESU R Free: 0.157 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.21841 1339 5 %RANDOM
Rwork0.17303 ---
obs0.17536 25320 99.25 %-
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: 29.073 Å2
Baniso -1Baniso -2Baniso -3
1--2.18 Å20 Å2-0.23 Å2
2--0.89 Å20 Å2
3---1.23 Å2
Refine analyzeLuzzati coordinate error obs: 0.55 Å
Refinement stepCycle: LAST / Resolution: 1.95→31.67 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2978 0 151 141 3270
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.0223230
X-RAY DIFFRACTIONr_bond_other_d0.0010.022167
X-RAY DIFFRACTIONr_angle_refined_deg1.372.0254395
X-RAY DIFFRACTIONr_angle_other_deg1.74235338
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.485406
X-RAY DIFFRACTIONr_dihedral_angle_2_deg40.73424.953107
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.55915517
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.4531515
X-RAY DIFFRACTIONr_chiral_restr0.0880.2525
X-RAY DIFFRACTIONr_gen_planes_refined0.0080.0213478
X-RAY DIFFRACTIONr_gen_planes_other0.0040.02575
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_it1.3311.52011
X-RAY DIFFRACTIONr_mcbond_other0.2041.5845
X-RAY DIFFRACTIONr_mcangle_it2.28223260
X-RAY DIFFRACTIONr_scbond_it3.10631219
X-RAY DIFFRACTIONr_scangle_it4.9634.51134
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.95→2.003 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.23 95 -
Rwork0.2 1769 -
obs--94.91 %
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)
13.06130.9144-0.70652.0341-0.34960.5245-0.1380.18850.2178-0.24010.13680.10560.1816-0.12130.00120.2387-0.0226-0.00190.210.02270.1238-18.983-0.6610.598
29.77-0.475-4.70540.5885-0.68584.039-0.2254-0.06210.1047-0.17750.24830.10790.4285-0.0235-0.02280.2041-0.057-0.04560.37870.10510.2668-3.6496.550.97
316.4392.73181.1671.5954-2.02414.3993-0.12031.09340.413-0.02410.2190.15980.0010.0166-0.09870.1761-0.0201-0.06560.2736-0.02020.3006-2.2548.0844.55
41.9273-0.4696-1.18740.11780.28670.7346-0.0010.06140.04840.00930.0183-0.01740.016-0.0607-0.01730.2399-0.01270.00170.1962-0.00210.1802-16.3811.107-3.579
58.376-6.37510.54717.29740.23270.22110.01920.36680.10190.225-0.22450.35260.01390.04220.20520.31310.0139-0.05540.16270.01190.2798-7.09817.3071.405
62.25180.72573.94244.9102-1.75969.1378-0.0461-0.37790.2250.03560.00220.4861-0.1081-0.53140.04390.1931-0.01110.0160.2456-0.0390.31081.53523.136-2.435
76.63890.6689-5.42.88652.0616.80030.0463-0.1593-0.1970.0607-0.2075-0.03730.0262-0.05510.16120.23930.007-0.02740.16950.01090.1856-12.41426.205-2.86
84.662-0.3375-1.37781.0576-0.73271.0808-0.0608-0.07630.21380.02410.1283-0.019-0.0188-0.0937-0.06750.2257-0.012-0.0010.1708-0.00750.1988-16.67625.0791.993
94.06331.6233-0.46731.10640.92552.75520.1571-0.24890.29450.1636-0.17730.14080.2259-0.16120.02020.2338-0.02020.01440.18180.00360.2934-2.57422.471-4.677
104.06480.0487-6.91832.99681.275216.9852-0.160.1343-0.07630.0101-0.09820.30020.4684-0.35280.25820.2193-0.0102-0.01760.1941-0.02430.2398-0.86310.507-6.736
111.11960.77970.77773.81843.01027.88250.0120.1097-0.0337-0.0750.1510.04820.11670.0652-0.1630.1911-0.0025-0.01590.1814-0.01690.2138-3.6418.502-8.06
121.37920.01460.73550.0618-0.04860.458-0.1106-0.19040.1991-0.13860.0199-0.0190.0713-0.0890.09070.320500.02580.1652-0.01890.2564-9.34819.9463.343
131.3323-1.87642.0496.7491-2.66783.1691-0.00360.0082-0.02750.06150.03180.2001-0.05520.0265-0.02820.2111-0.01610.04160.17820.00410.1784-12.48912.465-1.862
141.9516-0.2928-1.8541.30630.43941.7823-0.08060.00280.002-0.03760.0850.0410.05910.0042-0.00440.2278-0.01280.00690.1840.00830.2036-9.7738.761-10.555
1510.99882.0799-6.18473.4787-1.44373.5039-0.059-0.2624-0.40170.1656-0.1992-0.20570.0190.15060.25820.2355-0.01280.00150.16780.00770.2026-20.9551.661-10.538
163.314-0.54-4.28143.3632.1847.9972-0.2346-0.3134-0.1721-0.04290.04580.02410.16440.28710.18880.22860.00650.00160.16040.0270.1891-19.6285.746-14.807
1727.449-2.3993-0.08710.21210.00740.001-0.1399-0.9835-0.12010.00430.1069-0.0151-0.01050.00540.03290.2334-0.0123-0.00720.18390.06580.3423-24.51312.924-11.226
1814.48815.7701-0.49423.9646-2.37452.86390.02910.2668-0.5482-0.1438-0.031-0.18890.1930.2140.00190.2310.00770.03980.2283-0.0210.2449-39.31911.123-6.397
195.4337-1.09141.20250.2802-0.61562.5635-0.0132-0.5934-0.09160.00830.0670.0226-0.02040.1527-0.05390.16740.00110.0060.1970.00870.3067-36.79214.986-8.336
207.6621-1.38542.24610.2997-0.40440.66220.087-0.375-0.1411-0.0833-0.0185-0.06240.0394-0.1349-0.06850.24430.01930.03650.22070.04520.2317-23.1739.837-3.003
214.7670.26583.32042.09351.45193.0849-0.086-0.1170.07130.03580.0685-0.0583-0.039-0.03290.01750.2282-0.03360.00820.18270.03940.1873-29.53913.6532.251
223.9864-3.53234.39213.2617-4.08915.1350.16180.52580.32980.0474-0.5616-0.3133-0.11080.7190.39970.3099-0.06160.00410.2857-0.01820.3231-41.07917.8385.779
2312.60070.7303-0.96932.58731.21650.78160.11370.33640.0099-0.1078-0.1313-0.04460.00850.01120.01760.24260.06040.00560.23240.05120.1762-28.75216.6311.82
246.83722.36251.79170.97470.58780.47690.0202-0.13330.2853-0.1777-0.12430.09820.0312-0.00680.10410.25520.02570.00470.18930.01750.2295-23.21621.3237.786
250.65730.0462-1.2018.69931.85572.66240.07020.02740.1273-0.3830.1404-0.4258-0.19890.0053-0.21060.2059-0.02890.0030.24270.06060.3374-37.6111.9178.639
266.330812.6273-1.09525.5788-3.51735.37670.0916-0.1181-0.16670.074-0.1991-0.3760.43660.31550.10750.20590.0460.02870.2502-0.01240.2404-37.8496.16-3.724
274.0496-1.3634-3.559312.8548-5.49336.7456-0.0805-0.0401-0.1666-0.6003-0.2534-0.20760.42920.20640.33390.22440.0039-0.00320.2288-0.0170.1781-36.4332.854-1.417
281.64590.922-2.01441.39760.69866.2618-0.05050.1222-0.09550.02260.056-0.1140.1172-0.1812-0.00560.23540.0112-0.00720.18480.01640.1937-31.26218.4463.035
292.32291.37162.40241.03250.50196.27070.0798-0.0032-0.15070.0803-0.0005-0.0957-0.044-0.0054-0.07920.2169-0.02390.00790.14660.00370.1944-27.27111.627-1.276
301.46792.32180.0125.6307-1.34860.9844-0.07840.0329-0.0772-0.1120.0413-0.18610.08030.01050.03710.2272-0.00670.03140.194-0.0080.1632-29.591.959-0.785
3111.93622.7149-1.23420.69490.31294.93710.18160.3850.06850.02050.0454-0.02860.0302-0.3918-0.2270.266-0.01530.01880.15450.00760.1736-17.473-0.483-7.045
322.235-0.2217-0.2782.89971.04373.5233-0.01730.03710.13990.0742-0.1765-0.0094-0.2674-0.11680.19390.20530.0168-0.01370.1707-0.01030.1912-8.76821.79814.616
3310.72694.74081.06213.94760.9330.82420.2951-0.08770.5645-0.1208-0.23540.0070.0595-0.2759-0.05970.20240.00550.01220.2118-0.00010.24535.70519.60920.941
349.8275-0.5085-2.12270.5825-1.99068.39680.3384-0.76050.53220.07260.14270.0809-0.3883-0.1635-0.48110.1544-0.0170.07350.2194-0.12260.29248.01216.0921.124
351.3166-0.6209-0.99390.31210.5391.0994-0.0305-0.08930.03070.05940.05820.00060.08810.1982-0.02770.2495-0.01190.03280.1996-0.0150.1973-5.90322.15927.122
366.71082.6695-8.47882.1762-3.091710.8018-0.22720.03010.30410.08570.55180.19990.46210.0652-0.32460.3658-0.0140.0160.25980.0060.16983.7915.57830.849
370.2762-1.2135-0.25666.98813.24449.2120.1457-0.0207-0.09850.0335-0.03060.4770.3975-0.6044-0.11510.2473-0.0278-0.00340.22050.03050.283312.54317.21537.43
388.02974.87041.96564.8505-0.36191.834-0.02420.09560.0887-0.3123-0.119-0.01780.16990.0730.14320.2340.0472-0.01340.2019-0.01180.1848-1.1216.26241.359
394.57694.12390.02095.62581.24550.78840.0639-0.3692-0.42610.138-0.231-0.1370.06360.0490.16710.21460.0055-0.02630.22390.04780.146-6.18711.94437.92
403.6365-3.12091.46542.7522-1.79314.69940.13850.151-0.4152-0.0783-0.14370.34650.020.11680.00510.2659-0.04720.0010.2235-0.05220.24968.28619.6637.678
413.59276.27750.557111.0050.95043.2443-0.08250.12190.12-0.040.23970.17460.0176-0.2278-0.15710.2150.0203-0.0230.2406-0.00340.23989.52225.96927.125
421.3819-1.51981.28785.1007-0.38412.00950.05060.00570.1074-0.0935-0.103-0.0196-0.1185-0.0030.05250.1964-0.01570.01740.23660.00750.18047.07427.84925.425
430.2583-0.23360.89390.4842-0.93093.1790.00180.0717-0.03330.24670.0191-0.0033-0.11050.1878-0.02090.2612-0.0234-0.01630.20170.00030.22111.62912.7732.739
442.02871.1364-1.65920.8369-0.07744.99640.0409-0.02480.07170.1019-0.02930.04720.25510.028-0.01170.2164-0.01410.00010.19150.00730.1561-1.88420.22227.665
453.17022.4961.48834.4527-0.9142.4534-0.0940.07490.1761-0.0262-0.07640.0778-0.07740.140.17030.2006-0.01040.01520.243-0.02270.20510.5429.57726.99
468.24114.0416.5364.51841.29116.6277-0.11010.3869-0.0884-0.25320.1713-0.06970.06940.3096-0.06120.2326-0.0039-0.00370.2053-0.00160.1532-10.90831.54420.447
472.5962.68191.63935.464-0.02372.1321-0.14730.2038-0.1348-0.33210.2017-0.1653-0.01030.1466-0.05440.2292-0.00290.02010.22740.00820.1514-9.55934.45325.764
4813.2942-4.1667-4.44931.3061.39441.4897-0.08230.1329-0.28920.0327-0.02980.08940.0347-0.030.11210.19690.01160.0040.3835-0.01890.1492-14.06628.44631.712
4911.4932-5.65441.18313.81041.53924.49740.17281.053-0.025-0.0589-0.1161-0.0564-0.01420.7621-0.05670.0223-0.05120.04720.416-0.10680.1247-28.93324.228.561
508.3281-3.22541.44876.9582-4.21162.5879-0.1726-0.1044-0.0815-0.1942-0.065-0.34390.13560.02640.23760.10330.0482-0.01620.3543-0.11360.1975-26.1524.68832.967
511.7264-0.9428-3.50320.51861.92787.2152-0.05170.05390.01260.06560.038-0.00690.16820.07830.01370.2060.0089-0.01750.3449-0.02890.1496-12.70321.70825.993
526.7275-2.1363.54392.2476-2.09132.46180.12510.5634-0.13870.1534-0.0813-0.0172-0.05160.2251-0.04380.18560.0337-0.02190.2338-0.05270.163-18.67715.2527.924
535.60560.7617-2.12982.64893.18325.5477-0.1731-0.414-0.2886-0.03730.2602-0.16460.04280.6131-0.08710.2138-0.02840.02730.20360.02160.3275-30.18110.51230.451
5411.11673.51932.96261.5289-0.21664.26830.4653-0.37450.4540.2361-0.22020.20550.10010.0745-0.24510.2456-0.0211-0.01950.1511-0.02770.2709-17.5215.27527.385
5510.17562.39344.80040.97860.22314.25550.0757-0.1037-0.22190.11470.0892-0.0388-0.2073-0.2477-0.16490.19870.0235-0.01270.21070.01640.2328-12.0637.58832.928
565.05564.9471-4.9258.5979-3.95425.00340.2032-0.2944-0.08030.1705-0.2516-0.0526-0.25960.28650.04840.2189-0.0051-0.03020.24630.00020.2195-26.8629.70824.191
573.9898-0.73325.06692.45070.350714.106-0.02710.1742-0.1834-0.04930.08570.028-0.23590.0633-0.05860.1475-0.01860.02090.2627-0.00590.2133-27.18123.32223.117
582.85813.2836-1.45334.2702-4.190113.5868-0.2407-0.0412-0.0614-0.1818-0.1254-0.1261-0.18230.30310.36620.18440.02360.00380.2048-0.00270.192-25.71622.41719.345
592.4222-0.17872.29427.21451.54862.58380.07890.0341-0.0608-0.3537-0.08150.2682-0.01410.02720.00260.209-0.0071-0.01740.2003-0.02780.2011-20.29812.82632.116
600.7580.8371.13941.74952.43443.39470.04570.2261-0.03150.20490.1464-0.13960.25850.1688-0.19210.21310.044-0.0120.2179-0.0130.1674-16.61219.31427.147
612.93010.5259-1.54091.26550.99782.1971-0.05840.1190.0938-0.05820.10170.0319-0.030.0372-0.04320.1802-0.0337-0.03480.22410.02910.196-19.23922.03117.899
6216.26776.14594.94762.32241.86826.31660.0584-0.31680.49020.0327-0.15370.1849-0.0004-0.00870.09530.2158-0.008-0.02120.1835-0.00620.1826-7.41229.07717.233
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 9
2X-RAY DIFFRACTION2A10 - 16
3X-RAY DIFFRACTION3A17 - 22
4X-RAY DIFFRACTION4A23 - 29
5X-RAY DIFFRACTION5A30 - 36
6X-RAY DIFFRACTION6A37 - 43
7X-RAY DIFFRACTION7A44 - 49
8X-RAY DIFFRACTION8A50 - 56
9X-RAY DIFFRACTION9A57 - 60
10X-RAY DIFFRACTION10A61 - 66
11X-RAY DIFFRACTION11A67 - 75
12X-RAY DIFFRACTION12A76 - 81
13X-RAY DIFFRACTION13A82 - 87
14X-RAY DIFFRACTION14A88 - 93
15X-RAY DIFFRACTION15A94 - 99
16X-RAY DIFFRACTION16B1 - 6
17X-RAY DIFFRACTION17B7 - 11
18X-RAY DIFFRACTION18B12 - 17
19X-RAY DIFFRACTION19B18 - 22
20X-RAY DIFFRACTION20B23 - 28
21X-RAY DIFFRACTION21B29 - 34
22X-RAY DIFFRACTION22B35 - 42
23X-RAY DIFFRACTION23B43 - 49
24X-RAY DIFFRACTION24B50 - 56
25X-RAY DIFFRACTION25B57 - 61
26X-RAY DIFFRACTION26B62 - 67
27X-RAY DIFFRACTION27B68 - 74
28X-RAY DIFFRACTION28B75 - 81
29X-RAY DIFFRACTION29B82 - 87
30X-RAY DIFFRACTION30B88 - 94
31X-RAY DIFFRACTION31B95 - 99
32X-RAY DIFFRACTION32C1 - 9
33X-RAY DIFFRACTION33C10 - 16
34X-RAY DIFFRACTION34C17 - 22
35X-RAY DIFFRACTION35C23 - 29
36X-RAY DIFFRACTION36C30 - 36
37X-RAY DIFFRACTION37C37 - 43
38X-RAY DIFFRACTION38C44 - 49
39X-RAY DIFFRACTION39C50 - 56
40X-RAY DIFFRACTION40C57 - 60
41X-RAY DIFFRACTION41C61 - 66
42X-RAY DIFFRACTION42C67 - 75
43X-RAY DIFFRACTION43C76 - 81
44X-RAY DIFFRACTION44C82 - 87
45X-RAY DIFFRACTION45C88 - 93
46X-RAY DIFFRACTION46C94 - 99
47X-RAY DIFFRACTION47D1 - 6
48X-RAY DIFFRACTION48D7 - 11
49X-RAY DIFFRACTION49D12 - 17
50X-RAY DIFFRACTION50D18 - 22
51X-RAY DIFFRACTION51D23 - 28
52X-RAY DIFFRACTION52D29 - 34
53X-RAY DIFFRACTION53D35 - 42
54X-RAY DIFFRACTION54D43 - 49
55X-RAY DIFFRACTION55D50 - 56
56X-RAY DIFFRACTION56D57 - 61
57X-RAY DIFFRACTION57D62 - 67
58X-RAY DIFFRACTION58D68 - 74
59X-RAY DIFFRACTION59D75 - 81
60X-RAY DIFFRACTION60D82 - 87
61X-RAY DIFFRACTION61D88 - 94
62X-RAY DIFFRACTION62D95 - 99

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