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- PDB-6bo7: Crystal structure of Plasmodium vivax hypoxanthine guanine phosph... -

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Basic information

Entry
Database: PDB / ID: 6bo7
TitleCrystal structure of Plasmodium vivax hypoxanthine guanine phosphoribosyltransferase in complex with [3R,4R]-4-guanin-9-yl-3-((S)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine
ComponentsHypoxanthine phosphoribosyltransferaseHypoxanthine-guanine phosphoribosyltransferase
KeywordsTRANSFERASE/INHIBITOR / Inhibitor / Complex / Phosphonate / Phosphoribosyltransferase / TRANSFERASE / TRANSFERASE-INHIBITOR complex
Function / homology
Function and homology information


hypoxanthine phosphoribosyltransferase / guanine phosphoribosyltransferase activity / hypoxanthine phosphoribosyltransferase activity / IMP salvage / purine ribonucleoside salvage / nucleotide binding / metal ion binding / cytoplasm
Similarity search - Function
Hypoxanthine phosphoribosyl transferase / Rossmann fold - #2020 / Phosphoribosyl transferase domain / Phosphoribosyltransferase-like / Phosphoribosyltransferase domain / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Chem-YPG / Hypoxanthine phosphoribosyltransferase / Hypoxanthine phosphoribosyltransferase
Similarity search - Component
Biological speciesPlasmodium vivax (malaria parasite P. vivax)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.856 Å
AuthorsGuddat, L.W. / Keough, D.T. / Rejman, D.
Funding support Australia, 1items
OrganizationGrant numberCountry
National Health and Medical Research Council (NHMRC, Australia)1030353 Australia
CitationJournal: ACS Chem. Biol. / Year: 2018
Title: Design of Plasmodium vivax Hypoxanthine-Guanine Phosphoribosyltransferase Inhibitors as Potential Antimalarial Therapeutics.
Authors: Keough, D.T. / Rejman, D. / Pohl, R. / Zbornikova, E. / Hockova, D. / Croll, T. / Edstein, M.D. / Birrell, G.W. / Chavchich, M. / Naesens, L.M.J. / Pierens, G.K. / Brereton, I.M. / Guddat, L.W.
History
DepositionNov 18, 2017Deposition site: RCSB / Processing site: RCSB
SupersessionDec 13, 2017ID: 5HHU
Revision 1.0Dec 13, 2017Provider: repository / Type: Initial release
Revision 1.1Jan 31, 2018Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year
Revision 1.2Jan 8, 2020Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3Mar 13, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity / pdbx_entity_nonpoly / struct_conn
Item: _chem_comp.name / _database_2.pdbx_DOI ..._chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Hypoxanthine phosphoribosyltransferase
B: Hypoxanthine phosphoribosyltransferase
C: Hypoxanthine phosphoribosyltransferase
D: Hypoxanthine phosphoribosyltransferase
E: Hypoxanthine phosphoribosyltransferase
F: Hypoxanthine phosphoribosyltransferase
G: Hypoxanthine phosphoribosyltransferase
H: Hypoxanthine phosphoribosyltransferase
I: Hypoxanthine phosphoribosyltransferase
J: Hypoxanthine phosphoribosyltransferase
K: Hypoxanthine phosphoribosyltransferase
L: Hypoxanthine phosphoribosyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)339,09451
Polymers332,48212
Non-polymers6,61239
Water0
1
A: Hypoxanthine phosphoribosyltransferase
B: Hypoxanthine phosphoribosyltransferase
C: Hypoxanthine phosphoribosyltransferase
D: Hypoxanthine phosphoribosyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,00716
Polymers110,8274
Non-polymers2,18012
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11210 Å2
ΔGint-113 kcal/mol
Surface area35550 Å2
MethodPISA
2
E: Hypoxanthine phosphoribosyltransferase
F: Hypoxanthine phosphoribosyltransferase
I: Hypoxanthine phosphoribosyltransferase
J: Hypoxanthine phosphoribosyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,03117
Polymers110,8274
Non-polymers2,20413
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11400 Å2
ΔGint-114 kcal/mol
Surface area34860 Å2
MethodPISA
3
G: Hypoxanthine phosphoribosyltransferase
H: Hypoxanthine phosphoribosyltransferase
K: Hypoxanthine phosphoribosyltransferase
L: Hypoxanthine phosphoribosyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)113,05618
Polymers110,8274
Non-polymers2,22814
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11250 Å2
ΔGint-125 kcal/mol
Surface area34970 Å2
MethodPISA
Unit cell
Length a, b, c (Å)55.784, 219.854, 254.139
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP22121

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Components

#1: Protein
Hypoxanthine phosphoribosyltransferase / Hypoxanthine-guanine phosphoribosyltransferase


Mass: 27706.842 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Plasmodium vivax (malaria parasite P. vivax)
Gene: PVC01_080017300, PVP01_0812500, PVT01_080017400 / Production host: Escherichia coli (E. coli)
References: UniProt: A0A1G4HBT9, UniProt: A5K7E9*PLUS, hypoxanthine phosphoribosyltransferase
#2: Chemical...
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 27 / Source method: obtained synthetically / Formula: Mg
#3: Chemical
ChemComp-YPG / [3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid / [3R,4R]-4-guanin-9-yl-3-((S)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine


Mass: 496.306 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C14H22N6O10P2

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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: 2.56 Å3/Da / Density % sol: 51.96 %
Crystal growTemperature: 290 K / Method: vapor diffusion, hanging drop / pH: 8.5
Details: 0.3 M potassium thiocyanate, 0.1 M Bis-tris propane, pH 8.5.

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.9 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: Feb 10, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9 Å / Relative weight: 1
ReflectionResolution: 2.85→39.168 Å / Num. obs: 73747 / % possible obs: 99.7 % / Redundancy: 5.2 % / Net I/σ(I): 20.6
Reflection shellResolution: 2.85→2.9 Å / Redundancy: 4.9 % / Num. unique obs: 3627 / % possible all: 99.6

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.856→39.168 Å / SU ML: 0.42 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 28.66 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2563 1999 2.72 %
Rwork0.2304 --
obs0.2311 73367 99.23 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.856→39.168 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms21466 0 411 0 21877
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00422375
X-RAY DIFFRACTIONf_angle_d0.83530277
X-RAY DIFFRACTIONf_dihedral_angle_d11.6968307
X-RAY DIFFRACTIONf_chiral_restr0.0353329
X-RAY DIFFRACTIONf_plane_restr0.0043748
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8562-2.92760.42331390.36424979X-RAY DIFFRACTION97
2.9276-3.00680.36231400.33774963X-RAY DIFFRACTION99
3.0068-3.09520.32831430.31585123X-RAY DIFFRACTION100
3.0952-3.19510.32161400.2994995X-RAY DIFFRACTION100
3.1951-3.30920.3181430.29165084X-RAY DIFFRACTION100
3.3092-3.44160.36611410.2875042X-RAY DIFFRACTION99
3.4416-3.59820.30511390.30564966X-RAY DIFFRACTION98
3.5982-3.78770.36741400.29445034X-RAY DIFFRACTION98
3.7877-4.02480.20571430.21915092X-RAY DIFFRACTION99
4.0248-4.33520.20421430.18865102X-RAY DIFFRACTION100
4.3352-4.77080.1891430.15845121X-RAY DIFFRACTION100
4.7708-5.45950.18491450.1725183X-RAY DIFFRACTION100
5.4595-6.87240.2241470.2085259X-RAY DIFFRACTION100
6.8724-39.17160.2241530.19025425X-RAY DIFFRACTION99
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.92420.72570.24052.0075-0.59380.7422-0.1077-0.17050.1588-0.0213-0.18120.20210.6665-0.4726-0.09170.5352-0.06570.04360.5954-0.07580.4235-27.54336.5832-120.732
23.1027-0.62280.58751.6123-0.46210.1851-0.08240.65970.4954-0.41310.0443-0.288-0.34160.31640.00430.28770.03920.00750.4701-0.02040.26221.689947.7253-122.0471
31.52940.1204-0.25872.82580.24461.85060.0319-0.17510.09320.52560.02210.7181-0.0304-0.3905-0.06160.36990.00280.07170.4077-0.03490.3259-20.44240.2965-110.2217
41.12560.4172-0.60372.88960.15383.2010.3207-0.7092-0.1060.4931-0.54280.4922-0.2897-0.26790.04170.49370.12380.20170.3885-0.0590.626-22.001543.933-103.1568
53.5966-0.94380.42423.59240.19250.11250.6534-1.129-0.83370.6619-0.26290.05370.9739-0.38130.28710.85350.1372-0.17260.37420.17550.5746-13.794325.203-104.8758
62.75480.52440.48221.222-0.19721.6522-0.03940.1485-0.51910.2183-0.005-0.02150.4190.07710.04430.38010.05030.03790.3791-0.09450.2918-10.530631.6176-117.2546
70.3572-0.2189-0.47930.16890.17070.7834-0.15740.9611-0.2273-0.28380.2104-0.5206-0.80260.3077-0.03820.177-0.09480.03110.6742-0.04650.67258.465267.9983-123.1288
873.5079-2.93332.2182-0.88061.8919-0.77030.6469-0.3542-1.07450.46930.99510.1506-0.65-0.250.5074-0.0361-0.02970.6690.00680.4777-16.550254.5692-127.8864
91.68590.49870.6071.71650.1481.9950.29130.0337-0.23870.2658-0.2013-0.2136-0.1940.1752-0.03360.25990.0186-0.04520.3769-0.00060.299-11.590459.1787-117.2287
100.88881.1437-0.88742.4077-0.96091.73590.3462-0.2133-0.38310.6753-0.0968-0.2328-0.2010.83110.05110.51020.0002-0.12260.53410.0160.47692.521867.1232-106.434
116.1658-1.0076-1.91773.9361-1.51774.95080.93510.02232.0071-0.17970.85520.0764-1.1897-0.39651.01610.5765-0.1675-0.23470.4051-0.24040.3581-5.50881.9827-109.1702
123.38450.33960.43251.6202-0.31372.8805-0.2714-0.86791.10110.0039-0.14920.0812-1.3557-0.9519-0.00090.4045-0.08180.00510.45320.03950.35270.517377.9651-115.0709
130.8380.4734-0.27031.2663-0.56421.19410.0790.13210.5291-0.0549-0.0174-0.2159-0.55560.3297-0.00630.40730.0092-0.03780.57850.10160.4196-0.550277.4419-122.301
143.7191-0.9943-0.41612.2323-0.38351.64290.04110.07280.3834-0.29060.18060.29980.0541-0.0865-0.06570.36920.0711-0.05240.34780.11320.3614-20.937667.5154-121.6207
151.45360.03230.54411.8389-0.21831.584-0.20460.00670.12511.02560.09670.19770.51830.1060.01060.99530.2676-0.12240.4488-0.05830.1777-6.785745.7472-84.6641
161.40450.0914-0.43581.92840.42042.1448-0.0780.01830.2030.23710.2335-0.23710.08850.1695-0.01930.50470.1496-0.07140.4198-0.03470.2533-2.751244.0057-95.7669
172.8292-0.0850.01563.3004-0.67423.2844-0.60320.18180.36660.7364-0.0988-0.53480.11020.8438-0.64230.39730.1569-0.19580.4088-0.01610.38123.961836.0699-103.2428
183.16012.1145-0.31792.5138-1.14590.7888-0.73410.5779-1.61690.38540.5552-1.8380.8567-0.1642-0.19960.91260.5257-0.32730.11160.3107-0.14641.062227.7953-91.3113
190.0488-0.06440.10660.108-0.01130.2155-0.08990.0003-0.67770.5387-0.0925-0.06230.61651.0264-1.25461.32790.672-0.34310.71620.11310.3223-1.234535.8958-79.5563
201.8796-0.25520.3582.62490.7831.3029-0.2703-0.2599-0.37480.80810.08870.7406-0.0919-0.5251-0.04850.84490.20130.20110.47960.09610.3716-20.02139.1213-86.5484
212.6089-1.0758-0.18342.7724-0.27730.34390.1494-1.076-0.05790.64750.27940.3131-0.383-0.48390.08790.74470.06290.15440.55580.02980.5068-23.99769.6052-84.7126
224.46911.9967-0.23523.5433-1.88752.2763-0.0845-0.05820.35360.47660.348-0.5655-0.52740.4295-0.03380.79640.2082-0.31290.5815-0.28390.32242.534358.6142-87.5714
230.859-1.03210.00281.9003-0.50091.95850.36670.1669-0.61460.33590.09640.31760.21790.1646-0.0290.53820.1613-0.0370.3851-0.00190.254-11.957261.6622-91.581
242.73840.719-1.07411.7626-0.642.20620.36020.2113-0.2388-0.1467-0.10280.1661-0.2536-0.0498-0.03620.58490.09890.06890.3967-0.01760.4324-22.839172.6123-101.458
251.29970.49610.05733.3493-0.38951.70320.01260.22760.02690.2638-0.03640.0290.1514-0.042-0.04570.29680.03320.00510.33210.00690.4083-18.311762.6106-103.194
261.82160.0126-0.26173.5166-0.29952.25590.07880.14090.2360.7974-0.30540.37760.43910.07830.01520.4664-0.04920.01150.47970.02520.4444-23.190571.5479-106.188
272.0583-0.00380.96011.1588-0.40791.09620.0940.3880.7731-0.3093-0.42750.5617-0.49480.09190.03980.73760.1095-0.00960.3310.14280.4886-21.298882.8194-101.3405
281.6882-1.01432.10361.3535-1.87313.19530.1907-0.14060.58030.2417-0.0603-0.394-0.20540.14620.01320.81890.08980.04950.4893-0.03420.393-18.382983.2561-90.9181
290.67870.1928-0.2021.15160.86860.7634-0.2751-0.54580.42890.72410.32130.3601-0.3944-0.32820.02340.76860.11950.03090.4413-0.09280.4401-20.227575.9422-88.0985
301.6126-0.4797-1.3241.5466-0.8021.8873-0.26580.04440.42890.4440.1863-0.51170.25250.3918-0.02890.56720.0524-0.16760.5759-0.06450.43590.570470.9449-89.0214
311.6317-0.32560.69341.028-0.74541.79560.2332-0.3475-0.7698-0.11030.00080.2764-0.488-0.55440.17050.55150.27920.00530.615-0.00660.4021-14.66411.9713-90.8918
322.81640.57610.38891.8083-1.10112.5387-0.0252-0.6073-0.162-0.2364-0.0102-0.4112-0.76380.3059-0.00130.5589-0.0983-0.090.43460.0070.486812.5171-2.0404-85.053
331.6207-0.34720.22681.34730.18513.14220.07230.1445-0.58110.11110.12460.2477-0.0715-0.4953-0.00360.2680.07650.00270.5109-0.02470.4904-10.6426-9.9406-96.2497
340.63760.1204-1.03124.784-2.93944.48730.00530.2812-0.7718-0.1832-0.3212-0.23120.7188-0.8061-0.00210.4585-0.123-0.010.4737-0.08770.467-6.8108-15.9672-96.276
352.82010.16831.23931.06041.18832.2165-0.198-0.0579-0.7974-0.44130.30020.21110.18250.0686-0.07960.54390.1997-0.01560.719-0.03260.6373-12.4211-12.8259-107.1778
361.8927-0.1264-0.46391.5750.1340.9645-0.14240.39840.1974-0.26180.07080.2999-0.7662-0.55020.09280.60760.1902-0.14250.5531-0.06890.4647-11.4192.8356-102.0643
373.23240.5929-1.02191.4386-0.2122.5373-0.1320.16850.25130.22490.2138-0.2078-0.8380.24110.01170.5808-0.0984-0.0970.36080.01880.4099.88042.6798-94.6375
383.3616-0.54110.74381.6295-0.43421.7022-0.4993-1.01511.01270.28710.4913-0.7561-0.41940.46520.09440.5196-0.1108-0.01680.5058-0.01110.498718.8868-11.2022-67.7053
394.3240.9289-0.19092.4512-0.54932.2227-0.7222-0.3550.7941-0.16240.15820.4939-0.6888-0.898-0.13540.38230.16040.0580.5681-0.06750.4456-10.2635-10.0081-75.6075
401.3946-0.99390.88642.8489-0.19791.88590.21260.3174-0.1442-0.2476-0.12750.047-0.23840.50410.08620.3281-0.0385-0.01430.36650.05480.349314.2275-19.8694-75.9278
410.770.5911-0.62342.1055-1.08745.16360.31440.6181-0.3001-0.0593-0.18670.05880.6359-0.02190.17940.40310.01150.07280.46140.0960.410611.5859-23.2265-81.8482
424.22860.9251-0.98742.2694-0.0945.1631-0.29720.9549-0.4827-0.07320.2313-0.05030.5422-0.2587-0.05490.33470.04380.0540.35450.01940.423617.1648-29.619-75.3588
432.26081.73451.03293.3299-0.57691.3897-0.97390.0496-0.8892-0.46490.6680.03251.0657-0.28530.21320.8876-0.0495-0.10980.31270.18190.777511.8622-34.4899-60.7992
441.43580.4438-0.64942.21881.08862.4441-0.1711-0.2325-0.30890.3533-0.0313-0.02880.2308-0.32040.09350.46340.0910.00110.31990.04180.330813.8514-23-64.8844
450.70580.0449-0.22820.0003-0.04770.8886-0.1104-0.6517-0.41540.22930.16290.14130.44070.50050.05820.50470.00810.03170.50490.11120.282914.5222-22.9206-60.6523
460.11630.02530.31330.1818-0.07620.74960.0012-0.60480.24620.4418-0.0254-0.0493-0.38020.21740.03860.68610.0276-0.06980.6097-0.18110.390410.0064-11.3631-61.0796
474.01591.5414-0.4832.5812-0.02781.7903-0.1328-0.42030.2061.0717-0.25540.2276-0.2342-0.58290.05310.46180.03950.14680.4786-0.00380.4112-3.8606-16.6948-67.2309
481.84140.38010.08551.18450.29210.45510.06830.4707-0.39530.0780.38590.0048-0.4425-0.79270.04450.45120.0070.19580.6840.02260.5306-12.1737-17.6355-68.1687
492.6524-1.26280.49431.88270.08782.00720.0548-0.11650.350.0586-0.1236-0.3186-0.1084-0.10560.00510.27040.01790.0470.3513-0.03140.4905-26.203124.9757-21.4434
504.38410.7514-0.68532.4285-0.71053.35610.97810.1558-0.08790.2198-0.305-0.4186-0.1869-0.0708-0.00190.3521-0.05860.06710.3859-0.06640.5209-20.40289.601-18.6861
516.23920.03912.2081.2301-1.07851.7549-0.1222-1.0355-0.562-0.24930.07220.85050.2024-1.41730.07031.1893-0.0396-0.18961.1988-0.11390.9372-29.99767.3314-5.6369
521.9771-0.6372-0.17651.89760.93141.6937-0.1073-0.19820.09940.3701-0.0280.1485-0.0625-0.237-0.09390.29170.04930.06730.4709-0.08440.399-32.221424.0119-11.4177
530.66-0.49830.23030.578-0.2140.76990.08190.44430.4643-0.10230.06460.1188-0.36640.7130.12190.62030.10830.06820.46330.07490.758-38.260247.0417-42.1837
543.3090.54720.15621.1676-1.16672.4557-0.2631-0.59130.31260.92580.1791-0.5093-0.9660.5983-0.08740.437-0.0010.04760.4081-0.04620.6823-15.257336.35-29.5132
551.1657-0.09310.86870.77630.22162.40720.5940.3395-0.0607-0.3422-0.37180.18930.1289-0.3667-0.0280.55690.2330.01240.45950.07180.5499-36.10134.123-46.4112
561.26660.8713-1.381.6283-0.59971.67470.23490.0098-0.0843-0.6342-0.00790.21710.02090.1054-0.01580.63950.181-0.03630.53440.01930.4626-35.021328.8172-50.6328
573.132-1.8914-1.28941.9017-0.46482.5275-0.15540.6937-0.1389-0.14090.1448-1.2076-0.30940.6479-0.06741.0350.0050.08050.84890.13770.8322-26.570340.3416-64.3823
580.7197-0.38060.393.1511.36644.26120.26840.96380.4339-0.42660.228-0.6947-0.09510.88150.75840.71790.20050.07960.45290.20740.572-31.329845.4761-56.4772
591.57080.3548-0.16710.1941-0.03590.15370.7736-0.04410.50950.0856-0.16750.1147-0.395-0.19980.12550.70240.25930.13430.31830.13190.7976-32.618247.4297-47.2602
602.943-0.2369-0.53741.1374-0.1890.6805-0.29620.13150.3884-0.17270.3195-0.6517-0.03060.2453-0.02760.5211-0.03930.13370.3431-0.01190.7054-14.176740.8971-39.5039
611.64010.04830.71552.03011.20172.83810.05950.0776-0.05140.0075-0.092-0.08290.24970.04790.05110.2628-0.05030.03090.2926-0.02650.40927.4014-24.4725-105.3841
622.6205-0.59960.27220.63420.72681.29250.9849-0.252-0.3523-0.93250.0163-0.4210.18050.56890.20360.9298-0.0942-0.0930.9228-0.1430.780121.081-9.3482-96.0204
634.44621.36334.07180.9391.32567.8630.8462-0.05980.1173-0.70010.34911.2705-0.06490.5930.37650.55470.0573-0.16270.22320.22780.74195.1843-7.5298-115.7721
641.39990.4604-0.21031.64840.20152.2086-0.05760.3604-0.0019-0.4340.0038-0.0376-0.12-0.1040.03240.3683-0.03850.05110.4233-0.10370.33943.9702-21.9819-115.9074
654.31440.8292-1.55921.3471-0.69771.917-0.11740.6109-1.0434-0.13160.1699-0.17920.5602-0.48880.5250.7167-0.2690.1110.3797-0.08950.5842-7.8362-47.8157-88.5723
662.3545-0.976-0.11480.8768-0.93752.0297-0.14550.8376-0.706-0.58230.3377-0.9330.69240.37860.03860.42820.07130.11130.4006-0.10220.572817.0259-36.2379-95.8379
671.27030.6479-0.40270.7751-0.22422.44930.06970.04270.02330.3034-0.03130.3330.2279-0.37110.01310.5105-0.19380.13240.4186-0.08190.6083-6.6408-35.2744-83.2063
681.3838-0.1028-0.45661.8092-0.22911.89250.16780.2375-0.0538-0.1389-0.18150.6323-0.146-0.41930.03330.3596-0.0650.09020.54590.03940.4873-9.064-27.6331-81.2381
693.7166-4.252.04577.7034-1.15963.83910.229-0.25890.06611.010.0019-0.58331.11720.20140.19620.8741-0.12160.22790.55570.0290.53170.7267-39.8845-67.9451
702.1901-0.1351-1.58742.46281.35034.74180.3205-0.56-0.33790.34920.38210.11350.3030.61120.33710.6787-0.1990.31310.3070.04860.7129-5.073-43.3114-74.2067
711.3132-0.42351.03590.7096-0.17860.81680.0514-0.4818-0.43370.33970.00950.55640.9127-0.20320.11320.6678-0.18230.17960.4358-0.00440.7935-3.2768-49.2563-78.1066
722.98080.11220.4710.8981-0.16061.12520.0891-0.3922-0.3714-0.2177-0.1216-0.46480.00580.2720.04640.47660.07480.07940.44860.04530.633616.2712-41.4846-86.2151
732.3786-0.2564-1.78361.3669-0.49542.37110.14410.94690.1385-0.47270.1059-0.14030.00060.11710.07030.55940.17250.13190.5865-0.05090.5474-11.23197.9768-56.2415
742.06770.32470.85461.2612-1.27842.21190.13720.1381-0.2231-0.88280.19690.5812-0.0255-0.5871-0.0160.62160.0721-0.110.5736-0.06480.4553-39.13959.0822-52.2717
752.16390.4801-1.34882.6280.02371.70880.4679-0.1670.1362-0.2547-0.4525-0.297-0.21090.50090.04060.460.04410.13540.44130.04080.4438-14.309618.6486-48.3639
761.8336-0.5516-0.16894.4175-0.91446.20730.1175-0.45680.23120.0715-0.13170.0849-0.0396-0.24320.05420.44350.07450.08220.4830.09720.575-18.521422.0742-44.8724
773.75522.8798-3.31662.3442-2.34193.14640.7286-0.56170.6677-0.434-0.1906-0.4571-0.55371.6951-0.02260.99960.18170.00531.1507-0.11530.8776-7.449124.5921-36.9655
781.95510.46621.40541.36681.21266.6594-0.25970.390.8547-0.59150.12090.1043-0.8642-0.3282-0.16580.81610.10110.14240.61430.42250.8847-16.020730.5642-60.903
791.4195-0.33480.21160.8333-0.07350.97940.36230.81950.3013-0.6413-0.2816-0.2056-0.22730.23120.00420.80130.1580.2480.64750.14850.5037-11.014121.5467-61.8254
800.20510.1346-0.27090.1874-0.0021.1111-0.02630.6243-0.2842-0.8747-0.3057-0.81670.0272-0.1034-0.02370.66050.15470.20410.6868-0.07720.5194-15.4939.1228-63.199
812.1355-0.56630.23311.3241-0.49331.75610.13940.3407-0.188-0.4550.06630.4140.0308-0.49780.00610.64680.1526-0.07560.693-0.06310.4591-34.735714.9444-60.5271
822.90860.6351-0.1773.0917-0.60182.1167-0.0730.1784-0.0563-0.2886-0.00390.13880.2344-0.15780.01380.40210.0544-0.00560.3079-0.06750.3715-32.3032.5965-38.1756
832.10331.2844-1.20952.03010.25392.39980.08610.23410.43640.179-0.05170.1241-0.3047-0.5592-0.06980.28040.06990.09810.52480.02270.4973-41.632312.9737-29.143
843.88640.1241-1.16691.50511.96763.08130.31250.1876-0.27460.25060.03971.0056-0.08540.4445-0.26790.50990.05990.04250.62350.01830.7352-44.260811.1697-21.6938
853.2551-1.5084-0.5293.02210.38281.63940.4393-0.78260.00360.13020.0061-0.03820.3908-0.57660.04630.2944-0.12720.07610.5937-0.02620.5864-45.35412.6131-22.5686
861.80150.03240.60521.54360.24472.54930.2577-0.1778-0.42310.1242-0.18920.16940.3224-0.05030.03030.3853-0.03570.05240.31780.02630.5118-33.3088-3.3502-27.634
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid -1 through 18 )
2X-RAY DIFFRACTION2chain 'A' and (resid 19 through 46 )
3X-RAY DIFFRACTION3chain 'A' and (resid 47 through 79 )
4X-RAY DIFFRACTION4chain 'A' and (resid 80 through 105 )
5X-RAY DIFFRACTION5chain 'A' and (resid 106 through 132 )
6X-RAY DIFFRACTION6chain 'A' and (resid 133 through 228 )
7X-RAY DIFFRACTION7chain 'B' and (resid -1 through 18 )
8X-RAY DIFFRACTION8chain 'B' and (resid 19 through 29 )
9X-RAY DIFFRACTION9chain 'B' and (resid 30 through 64 )
10X-RAY DIFFRACTION10chain 'B' and (resid 65 through 105 )
11X-RAY DIFFRACTION11chain 'B' and (resid 106 through 132 )
12X-RAY DIFFRACTION12chain 'B' and (resid 133 through 150 )
13X-RAY DIFFRACTION13chain 'B' and (resid 151 through 190 )
14X-RAY DIFFRACTION14chain 'B' and (resid 191 through 228 )
15X-RAY DIFFRACTION15chain 'C' and (resid 1 through 36 )
16X-RAY DIFFRACTION16chain 'C' and (resid 37 through 96 )
17X-RAY DIFFRACTION17chain 'C' and (resid 97 through 114 )
18X-RAY DIFFRACTION18chain 'C' and (resid 115 through 176 )
19X-RAY DIFFRACTION19chain 'C' and (resid 177 through 190 )
20X-RAY DIFFRACTION20chain 'C' and (resid 191 through 228 )
21X-RAY DIFFRACTION21chain 'D' and (resid 2 through 21 )
22X-RAY DIFFRACTION22chain 'D' and (resid 22 through 36 )
23X-RAY DIFFRACTION23chain 'D' and (resid 37 through 64 )
24X-RAY DIFFRACTION24chain 'D' and (resid 65 through 79 )
25X-RAY DIFFRACTION25chain 'D' and (resid 80 through 96 )
26X-RAY DIFFRACTION26chain 'D' and (resid 97 through 114 )
27X-RAY DIFFRACTION27chain 'D' and (resid 115 through 144 )
28X-RAY DIFFRACTION28chain 'D' and (resid 145 through 162 )
29X-RAY DIFFRACTION29chain 'D' and (resid 163 through 190 )
30X-RAY DIFFRACTION30chain 'D' and (resid 191 through 228 )
31X-RAY DIFFRACTION31chain 'E' and (resid 2 through 21 )
32X-RAY DIFFRACTION32chain 'E' and (resid 22 through 46 )
33X-RAY DIFFRACTION33chain 'E' and (resid 47 through 79 )
34X-RAY DIFFRACTION34chain 'E' and (resid 80 through 96 )
35X-RAY DIFFRACTION35chain 'E' and (resid 97 through 135 )
36X-RAY DIFFRACTION36chain 'E' and (resid 136 through 190 )
37X-RAY DIFFRACTION37chain 'E' and (resid 191 through 228 )
38X-RAY DIFFRACTION38chain 'F' and (resid 0 through 19 )
39X-RAY DIFFRACTION39chain 'F' and (resid 20 through 46 )
40X-RAY DIFFRACTION40chain 'F' and (resid 47 through 79 )
41X-RAY DIFFRACTION41chain 'F' and (resid 80 through 96 )
42X-RAY DIFFRACTION42chain 'F' and (resid 97 through 114 )
43X-RAY DIFFRACTION43chain 'F' and (resid 115 through 135 )
44X-RAY DIFFRACTION44chain 'F' and (resid 136 through 150 )
45X-RAY DIFFRACTION45chain 'F' and (resid 151 through 176 )
46X-RAY DIFFRACTION46chain 'F' and (resid 177 through 190 )
47X-RAY DIFFRACTION47chain 'F' and (resid 191 through 208 )
48X-RAY DIFFRACTION48chain 'F' and (resid 209 through 228 )
49X-RAY DIFFRACTION49chain 'G' and (resid 2 through 96 )
50X-RAY DIFFRACTION50chain 'G' and (resid 97 through 114 )
51X-RAY DIFFRACTION51chain 'G' and (resid 115 through 135 )
52X-RAY DIFFRACTION52chain 'G' and (resid 136 through 228 )
53X-RAY DIFFRACTION53chain 'H' and (resid 2 through 21 )
54X-RAY DIFFRACTION54chain 'H' and (resid 22 through 46 )
55X-RAY DIFFRACTION55chain 'H' and (resid 47 through 79 )
56X-RAY DIFFRACTION56chain 'H' and (resid 80 through 114 )
57X-RAY DIFFRACTION57chain 'H' and (resid 115 through 135 )
58X-RAY DIFFRACTION58chain 'H' and (resid 136 through 163 )
59X-RAY DIFFRACTION59chain 'H' and (resid 164 through 190 )
60X-RAY DIFFRACTION60chain 'H' and (resid 191 through 228 )
61X-RAY DIFFRACTION61chain 'I' and (resid 2 through 94 )
62X-RAY DIFFRACTION62chain 'I' and (resid 95 through 105 )
63X-RAY DIFFRACTION63chain 'I' and (resid 106 through 132 )
64X-RAY DIFFRACTION64chain 'I' and (resid 133 through 228 )
65X-RAY DIFFRACTION65chain 'J' and (resid 2 through 21 )
66X-RAY DIFFRACTION66chain 'J' and (resid 22 through 46 )
67X-RAY DIFFRACTION67chain 'J' and (resid 47 through 79 )
68X-RAY DIFFRACTION68chain 'J' and (resid 80 through 105 )
69X-RAY DIFFRACTION69chain 'J' and (resid 106 through 132 )
70X-RAY DIFFRACTION70chain 'J' and (resid 133 through 150 )
71X-RAY DIFFRACTION71chain 'J' and (resid 151 through 190 )
72X-RAY DIFFRACTION72chain 'J' and (resid 191 through 228 )
73X-RAY DIFFRACTION73chain 'K' and (resid 2 through 21 )
74X-RAY DIFFRACTION74chain 'K' and (resid 22 through 46 )
75X-RAY DIFFRACTION75chain 'K' and (resid 47 through 79 )
76X-RAY DIFFRACTION76chain 'K' and (resid 80 through 94 )
77X-RAY DIFFRACTION77chain 'K' and (resid 95 through 105 )
78X-RAY DIFFRACTION78chain 'K' and (resid 106 through 132 )
79X-RAY DIFFRACTION79chain 'K' and (resid 133 through 176 )
80X-RAY DIFFRACTION80chain 'K' and (resid 177 through 190 )
81X-RAY DIFFRACTION81chain 'K' and (resid 191 through 228 )
82X-RAY DIFFRACTION82chain 'L' and (resid 2 through 64 )
83X-RAY DIFFRACTION83chain 'L' and (resid 65 through 96 )
84X-RAY DIFFRACTION84chain 'L' and (resid 97 through 131 )
85X-RAY DIFFRACTION85chain 'L' and (resid 132 through 150 )
86X-RAY DIFFRACTION86chain 'L' and (resid 151 through 228 )

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