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- PDB-8ofk: Crystal structure of the cysteine-rich Gallus gallus urate oxidas... -

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Basic information

Entry
Database: PDB / ID: 8ofk
TitleCrystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under reducing conditions (space group C 2 2 21)
ComponentsUricaseUrate oxidase
KeywordsOXIDOREDUCTASE / COFACTOR-FREE OXIDASE / INHIBITOR / DIOXYGEN BINDING / CYSTEINE
Function / homologyfactor-independent urate hydroxylase / Uricase / Uricase / purine nucleobase metabolic process / peroxisome / oxidoreductase activity / 8-AZAXANTHINE / OXYGEN MOLECULE / Uricase
Function and homology information
Biological speciesGallus gallus (chicken)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.713 Å
AuthorsDi Palma, M. / Chegkazi, M. / Bui, S. / Mori, G. / Percudani, R. / Steiner, R.A.
Funding support United Kingdom, Italy, 2items
OrganizationGrant numberCountry
Biotechnology and Biological Sciences Research Council (BBSRC)BB/P000169/1 United Kingdom
Italian Ministry of Education2017483NH8 Italy
Citation
Journal: Mol.Biol.Evol. / Year: 2023
Title: Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism.
Authors: Mori, G. / Liuzzi, A. / Ronda, L. / Di Palma, M. / Chegkazi, M.S. / Bui, S. / Garcia-Maya, M. / Ragazzini, J. / Malatesta, M. / Della Monica, E. / Rivetti, C. / Antin, P.B. / Bettati, S. / ...Authors: Mori, G. / Liuzzi, A. / Ronda, L. / Di Palma, M. / Chegkazi, M.S. / Bui, S. / Garcia-Maya, M. / Ragazzini, J. / Malatesta, M. / Della Monica, E. / Rivetti, C. / Antin, P.B. / Bettati, S. / Steiner, R.A. / Percudani, R.
#1: Journal: tobedecided / Year: 2023
Title: Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under reducing conditions (space group C 2 2 21)
Authors: Di Palma, M. / Chegkazi, M. / Mori, G. / Percudani, R. / Steiner, R.A.
History
DepositionMar 15, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 17, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
AAA: Uricase
BBB: Uricase
CCC: Uricase
DDD: Uricase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)159,28151
Polymers156,4404
Non-polymers2,84247
Water16,808933
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area21800 Å2
ΔGint-90 kcal/mol
Surface area55620 Å2
Unit cell
Length a, b, c (Å)107.195, 125.475, 238.581
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number20
Space group name H-MC2221
Components on special symmetry positions
IDModelComponents
11BBB-841-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11AAA
21BBB
32AAA
42CCC
53AAA
63DDD
74BBB
84CCC
95BBB
105DDD
116CCC
126DDD

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111SERSERALAALAAAAA2 - 29925 - 322
211SERSERALAALABBBB2 - 29925 - 322
322VALVALGLNGLNAAAA4 - 30027 - 323
422VALVALGLNGLNCCCC4 - 30027 - 323
533GLNGLNGLNGLNAAAA3 - 30026 - 323
633GLNGLNGLNGLNDDDD3 - 30026 - 323
744VALVALALAALABBBB4 - 29927 - 322
844VALVALALAALACCCC4 - 29927 - 322
955GLNGLNALAALABBBB3 - 29926 - 322
1055GLNGLNALAALADDDD3 - 29926 - 322
1166VALVALGLNGLNCCCC4 - 30027 - 323
1266VALVALGLNGLNDDDD4 - 30027 - 323

NCS ensembles :
IDDetails
1Local NCS retraints between domains: 1 2
2Local NCS retraints between domains: 3 4
3Local NCS retraints between domains: 5 6
4Local NCS retraints between domains: 7 8
5Local NCS retraints between domains: 9 10
6Local NCS retraints between domains: 11 12

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Components

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Protein , 1 types, 4 molecules AAABBBCCCDDD

#1: Protein
Uricase / Urate oxidase / Urate oxidase


Mass: 39109.887 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Gallus gallus (chicken) / Gene: LOC101747367 / Production host: Escherichia coli (E. coli)
References: UniProt: A0A8V0ZED1, factor-independent urate hydroxylase

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Non-polymers , 5 types, 980 molecules

#2: Chemical
ChemComp-AZA / 8-AZAXANTHINE


Mass: 153.099 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C4H3N5O2 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-OXY / OXYGEN MOLECULE / Oxygen


Mass: 31.999 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: O2 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 27 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Cl
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 933 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 52.03 %
Crystal growTemperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 7.8
Details: His6-tagged GgUOX at approx. 22 mg/ml in 50 mM Tris-HCl pH 8.0, 10 mM NaCl, 1 mM TCEP-HCl was incubated with a 20-fold molar excess of AZA. Crystals were obtained by mixing the protein with ...Details: His6-tagged GgUOX at approx. 22 mg/ml in 50 mM Tris-HCl pH 8.0, 10 mM NaCl, 1 mM TCEP-HCl was incubated with a 20-fold molar excess of AZA. Crystals were obtained by mixing the protein with 8% PGA-LM, 0.3M KBr, 0.1M Tris-HCl pH 7.8 using a 1:1 ratio

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 0.9795 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 20, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 1.713→81.502 Å / Num. obs: 169907 / % possible obs: 98.9 % / Redundancy: 4.4 % / CC1/2: 0.998 / Rmerge(I) obs: 0.082 / Rpim(I) all: 0.042 / Net I/σ(I): 8.7
Reflection shellResolution: 1.713→1.742 Å / Redundancy: 4 % / Rmerge(I) obs: 1.418 / Mean I/σ(I) obs: 0.8 / Num. unique obs: 8369 / CC1/2: 0.345 / Rpim(I) all: 0.768 / % possible all: 98.2

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Processing

Software
NameVersionClassification
REFMAC5.8.0267refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.713→81.502 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.959 / SU B: 6.416 / SU ML: 0.097 / Cross valid method: FREE R-VALUE / ESU R: 0.099 / ESU R Free: 0.093
Details: Hydrogens have been added in their riding positions
RfactorNum. reflection% reflection
Rfree0.2008 8247 4.897 %
Rwork0.1815 160164 -
all0.182 --
obs-168411 98.014 %
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parametersBiso mean: 35.416 Å2
Baniso -1Baniso -2Baniso -3
1-0.476 Å2-0 Å20 Å2
2---0.665 Å2-0 Å2
3---0.188 Å2
Refinement stepCycle: LAST / Resolution: 1.713→81.502 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9613 0 172 933 10718
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.01310361
X-RAY DIFFRACTIONr_bond_other_d0.0010.0159733
X-RAY DIFFRACTIONr_angle_refined_deg1.3621.65213999
X-RAY DIFFRACTIONr_angle_other_deg1.3191.5822465
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.94651272
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.31122.604553
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.472151821
X-RAY DIFFRACTIONr_dihedral_angle_4_deg14.1951562
X-RAY DIFFRACTIONr_chiral_restr0.0690.21322
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.0211958
X-RAY DIFFRACTIONr_gen_planes_other0.0010.022454
X-RAY DIFFRACTIONr_nbd_refined0.1930.21600
X-RAY DIFFRACTIONr_symmetry_nbd_other0.1720.28677
X-RAY DIFFRACTIONr_nbtor_refined0.1620.24824
X-RAY DIFFRACTIONr_symmetry_nbtor_other0.0730.25096
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1840.2757
X-RAY DIFFRACTIONr_symmetry_nbd_refined0.1930.270
X-RAY DIFFRACTIONr_nbd_other0.1850.2276
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_refined0.1220.251
X-RAY DIFFRACTIONr_mcbond_it0.7411.6374989
X-RAY DIFFRACTIONr_mcbond_other0.7411.6364988
X-RAY DIFFRACTIONr_mcangle_it1.2412.4476294
X-RAY DIFFRACTIONr_mcangle_other1.2412.4486295
X-RAY DIFFRACTIONr_scbond_it1.0511.8165372
X-RAY DIFFRACTIONr_scbond_other1.0511.8165373
X-RAY DIFFRACTIONr_scangle_it1.6122.6337705
X-RAY DIFFRACTIONr_scangle_other1.6122.6337706
X-RAY DIFFRACTIONr_lrange_it6.17120.63511211
X-RAY DIFFRACTIONr_lrange_other6.00919.58110964
X-RAY DIFFRACTIONr_ncsr_local_group_10.0630.059706
X-RAY DIFFRACTIONr_ncsr_local_group_20.0610.059739
X-RAY DIFFRACTIONr_ncsr_local_group_30.0690.059663
X-RAY DIFFRACTIONr_ncsr_local_group_40.0560.059831
X-RAY DIFFRACTIONr_ncsr_local_group_50.0610.059778
X-RAY DIFFRACTIONr_ncsr_local_group_60.0660.059630
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)Weight position
11AAAX-RAY DIFFRACTIONLocal ncs0.063410.05009
12BBBX-RAY DIFFRACTIONLocal ncs0.063410.05009
23AAAX-RAY DIFFRACTIONLocal ncs0.061480.05009
24CCCX-RAY DIFFRACTIONLocal ncs0.061480.05009
35AAAX-RAY DIFFRACTIONLocal ncs0.068840.05009
36DDDX-RAY DIFFRACTIONLocal ncs0.068840.05009
47BBBX-RAY DIFFRACTIONLocal ncs0.05560.05009
48CCCX-RAY DIFFRACTIONLocal ncs0.05560.05009
59BBBX-RAY DIFFRACTIONLocal ncs0.061210.05009
510DDDX-RAY DIFFRACTIONLocal ncs0.061210.05009
611CCCX-RAY DIFFRACTIONLocal ncs0.065520.05009
612DDDX-RAY DIFFRACTIONLocal ncs0.065520.05009
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.713-1.7570.3685830.36410792X-RAY DIFFRACTION90.0348
1.757-1.8050.3345760.33711164X-RAY DIFFRACTION95.7039
1.805-1.8580.3225400.29911110X-RAY DIFFRACTION97.4243
1.858-1.9150.2785610.27310901X-RAY DIFFRACTION98.3103
1.915-1.9780.2635160.24810608X-RAY DIFFRACTION98.9856
1.978-2.0470.2465520.21810245X-RAY DIFFRACTION99.046
2.047-2.1240.2235100.2029958X-RAY DIFFRACTION99.2886
2.124-2.2110.2174960.1959558X-RAY DIFFRACTION99.4756
2.211-2.3090.214680.1869237X-RAY DIFFRACTION99.5793
2.309-2.4220.2074550.1848869X-RAY DIFFRACTION99.7326
2.422-2.5530.1944450.1778383X-RAY DIFFRACTION99.7401
2.553-2.7080.2174190.1687947X-RAY DIFFRACTION99.5834
2.708-2.8940.23890.1747485X-RAY DIFFRACTION99.3565
2.894-3.1260.1793530.1656945X-RAY DIFFRACTION99.0499
3.126-3.4240.1923280.1716416X-RAY DIFFRACTION98.9146
3.424-3.8280.1743230.1565753X-RAY DIFFRACTION98.5404
3.828-4.420.1612570.1435095X-RAY DIFFRACTION97.6642
4.42-5.4110.1372220.1384319X-RAY DIFFRACTION97.5929
5.411-7.6440.2411560.1943437X-RAY DIFFRACTION98.2231
7.644-81.5020.189980.1641942X-RAY DIFFRACTION97.0504
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)
12.24750.70880.02440.49540.777810.48730.183-0.65090.15060.20280.03270.10990.0705-0.1786-0.21580.45280.07450.01030.4977-0.00290.4353-5.944326.344127.4447
22.01310.42091.70622.76954.067410.25160.02670.18650.03620.07050.07960.087-0.04620.235-0.10630.08390.01210.02430.02930.05320.2557-12.525512.6019-3.5134
32.46650.62272.78292.3782.40888.43990.02670.1705-0.046-0.1770.01190.0161-0.2397-0.2397-0.03870.22550.0062-0.00810.22460.01840.244-15.87918.1975-24.5523
40.7645-0.1794-1.29791.49113.09159.20080.0896-0.07050.17990.26840.1412-0.08810.0460.0966-0.23080.1620.0820.02490.065-0.0070.2804-12.017720.23136.8167
50.56930.1447-0.21130.97310.96746.4975-0.0425-0.00280.0283-0.0031-0.02330.1057-0.0355-0.17310.06580.14990.0270.01190.15490.02340.2551-19.874517.04040.9367
67.2966-1.914-6.07782.42513.36089.47810.07620.10020.1273-0.10110.00480.1528-0.2657-0.1716-0.0810.10530.0409-0.00220.02860.05450.2635-14.839423.9103-6.3807
75.3589-6.2945-6.271210.572710.033210.3795-0.0844-0.1510.03650.0220.2942-0.1175-0.02630.232-0.20980.12170.02610.02860.02550.05040.2198-8.487519.326-2.7935
83.7644-0.1735-2.41083.05522.014912.80610.00630.291-0.0116-0.42460.1787-0.2525-0.15890.3625-0.1850.2346-0.0078-0.04490.12050.02990.2764-5.08512.8899-26.1698
91.06952.05892.22415.57764.49924.7545-0.01170.1883-0.0704-0.31490.2537-0.2173-0.0720.2918-0.24210.13410.01620.00560.12070.03560.2259-4.25636.464-20.5131
106.1865-3.793-7.23367.43679.17212.89740.1359-0.34160.1052-0.1160.0591-0.1152-0.29050.2281-0.19490.21360.05740.03320.04520.03190.2996-9.066330.7385-1.8155
114.1246-1.6730.21242.4747-0.42270.096-0.0215-0.1247-0.42820.0442-0.02840.1195-0.0050.0280.04990.09550.00070.00490.03040.05190.191512.638114.1736-13.6503
122.59560.11781.29181.02590.31277.99520.06120.1745-0.04620.0643-0.0188-0.32120.2710.6772-0.04250.0916-0.01040.00890.14820.07890.344334.123216.6813-2.9476
137.5629-3.7617-0.10122.407-0.22120.1527-0.11110.0547-0.21690.16040.03790.0671-0.0451-0.01650.07320.13880.00750.00090.02990.04230.179311.475217.7955-10.3623
140.9924-1.90530.22523.7513-1.21858.39390.1490.1032-0.012-0.268-0.11630.071-0.174-0.1713-0.03260.25540.00140.00170.30280.01460.3366-7.076732.7889-13.1533
1511.3494-3.10460.36013.8104-0.2862.61630.14180.5189-0.0846-0.4057-0.10630.1772-0.1138-0.3695-0.03550.1784-0.0081-0.01660.10410.05050.1697-0.192222.7833-19.5229
1610.141-3.158-5.32423.6132.58436.32280.04160.59430.0701-0.3524-0.1462-0.0176-0.1494-0.11970.10460.1923-0.0104-0.00160.07520.06930.175616.063718.2897-22.3225
174.6413-2.46620.70142.6073-0.54331.082-0.00460.10250.1525-0.0252-0.0149-0.0857-0.10220.05060.01950.099-0.01860.00560.01280.03340.17814.171123.8969-12.3806
187.7217-4.71432.06285.7124-1.69732.2533-0.0271-0.0063-0.0042-0.0455-0.0144-0.5490.11090.49310.04150.14610.01430.02820.19360.05760.305131.1553-0.7495-10.9196
193.8602-5.41392.13049.6572-5.40494.0361-0.04010.02470.08030.0248-0.0176-0.1376-0.02160.01930.05770.1393-0.0519-0.0220.0270.02080.18714.550721.7283-4.6751
203.5614-0.41152.36444.23332.10047.62020.0418-0.12110.18890.1222-0.13010.0879-0.1287-0.13090.08830.26450.02910.01120.26080.01140.30833.703839.9754-6.3859
212.1-0.96233.18391.4966-1.80289.6160.04620.0423-0.26360.00820.08520.18050.1173-0.1985-0.13140.2904-0.02610.0130.27370.01120.312414.849936.669-18.3668
221.46530.3349-1.10476.0571-4.35784.1690.0596-0.01110.16150.04780.0617-0.0346-0.09290.1191-0.12130.2433-0.0191-0.01060.2070.00160.262114.259534.5826-6.7181
230.3875-1.26071.65269.3019-7.87358.340.0821-0.0445-0.00340.016-0.00540.1650.1593-0.043-0.07680.1162-0.0529-0.00060.07680.04180.202721.48178.3158.8052
245.3593-3.82373.664313.1168-6.782212.75310.1066-0.67130.00010.5148-0.034-0.4747-0.23420.2788-0.07260.2249-0.0887-0.03190.20180.02440.229124.5696-3.43825.5179
250.75322.0031-1.07828.3955-4.41632.3301-0.03750.02830.0388-0.06380.0432-0.00740.0094-0.0119-0.00570.1902-0.03-0.01820.1227-0.00410.217519.688417.78347.1899
261.13150.224-0.70162.3932-1.56243.1352-0.0783-0.14720.02440.2295-0.1648-0.3545-0.10070.220.24310.1181-0.0504-0.07390.05290.03330.263525.790816.96938.2177
271.00950.8487-0.22524.8943-2.01351.41840.0927-0.12550.10880.5019-0.04860.1811-0.18120.0857-0.04410.1618-0.039-0.02790.0469-0.0060.153918.86737.031417.4585
280.1472-1.00110.0776.9724-0.56790.06710.0171-0.0072-0.05870.0188-0.03610.3118-0.0355-0.0240.0190.2075-0.0054-0.00840.19310.01320.22938.71791.943417.1494
296.59612.8329-5.067111.161-6.44575.74930.3126-0.00860.33790.3869-0.00350.4537-0.37980.0294-0.30910.3214-0.0724-0.04650.0818-0.01760.303517.754926.661915.4937
306.21141.51211.13070.74670.54980.42680.05670.1283-0.08120.08360.013-0.0442-0.0048-0.003-0.06970.22310.02440.07050.04170.03360.2108-5.25776.9318.3421
312.33390.54681.28270.34041.124.22630.1239-0.09370.10190.0787-0.08880.08750.1809-0.702-0.03520.14030.04650.11380.27080.15380.511-25.747213.4049.6124
3211.95235.23923.07712.33271.33210.81380.13920.0347-0.03280.1666-0.03330.02690.01160.0332-0.10590.2723-0.02920.07150.0975-0.02850.2957-4.659.90416.5267
332.12343.76252.41266.72924.30062.76120.1169-0.1349-0.01840.2032-0.0762-0.18510.0844-0.0484-0.04080.55290.0037-0.08790.7067-0.1530.591614.279622.49225.644
346.37451.62110.87830.50660.27540.65690.0896-0.3151-0.07920.1661-0.0567-0.0228-0.03080.0781-0.0330.28630.00410.00230.20410.00280.20644.33539.961927.1853
3513.48360.51644.09174.6254-1.18654.3419-0.0491-0.59330.14390.7935-0.06020.1613-0.364-0.42140.10940.35770.02260.07550.1986-0.00880.2238-12.55354.192930.993
366.28441.56431.67791.18650.41191.40530.0748-0.46970.22920.401-0.02780.057-0.1531-0.048-0.0470.27140.03580.05310.0787-0.03110.2213-5.260816.602723.8437
379.08387.2912.95416.97352.25351.0396-0.058-0.02590.1571-0.17830.01740.2888-0.0419-0.12640.04060.21620.02230.03250.20720.01040.2514-16.99741.33919.7256
385.40050.94612.89062.6073.10167.04750.1551-0.39850.14010.0933-0.14250.53450.2934-0.7178-0.01250.16650.01980.01160.12130.06470.3448-22.3213-6.992710.1023
395.07793.92365.03225.36026.06029.4006-0.0355-0.23030.29620.2452-0.13860.2590.0529-0.21680.17410.21250.05190.04630.02660.02380.213-5.970917.160314.2575
402.9518-1.94072.04776.03922.73256.9551-0.12250.12270.25090.119-0.0406-0.0803-0.003-0.17640.16310.2802-0.0270.00440.2992-0.01090.3164.124731.965124.7679
411.1205-0.26241.32995.30974.9798.97350.28410.1908-0.1422-0.0340.02090.32970.5142-0.3811-0.3050.3376-0.04280.00720.36720.00110.3997-8.78057.6331-79.471
422.7318-1.7199-2.7855.58835.57188.6339-0.0687-0.2010.02510.03890.19-0.13920.25060.0489-0.12130.1341-0.05680.02860.10460.01950.2141-17.385528.8713-54.6622
435.3189-2.6388-6.793.4864.167311.7981-0.1304-0.19440.00440.2797-0.01830.20610.1951-0.55120.14870.2495-0.02650.02360.3159-0.01130.2588-21.726637.8911-36.5379
441.5124-0.4291-0.06054.72734.68916.6433-0.07760.1538-0.31920.00150.2515-0.31820.5222-0.079-0.17390.3035-0.16420.10670.1311-0.06970.341-16.415817.7942-64.5138
450.9131-0.51230.12151.8062.71689.6631-0.0925-0.0274-0.07490.08360.00950.160.0794-0.47360.0830.1649-0.14820.06810.2039-0.02710.2917-24.554623.856-57.9692
466.44182.23554.47782.88963.05567.4019-0.0321-0.0611-0.24170.0916-0.01930.16950.3777-0.34870.05140.2525-0.12460.09950.13590.0110.2631-19.571219.0752-48.3834
472.42593.50922.2218.87025.28974.4351-0.02210.0768-0.1774-0.02020.1157-0.28630.2059-0.147-0.09360.2271-0.07930.08350.07380.02120.2226-14.985921.0603-54.3073
481.87080.90750.82612.23.17046.83980.0197-0.2123-0.0520.15470.0022-0.14610.03240.0786-0.02190.21710.01440.01820.20840.0160.216-11.46943.4576-34.4317
491.1251-1.7634-2.01136.43693.33163.6465-0.0555-0.1195-0.00270.34870.078-0.20360.10810.1334-0.02250.14970.00660.02860.14990.02170.2065-10.346838.7506-39.027
509.00486.49519.49812.167110.735412.07880.5590.185-0.23470.366-0.2689-0.32410.7022-0.0835-0.29010.4953-0.18090.14010.12550.01020.3936-14.273210.8019-51.9163
511.7020.3748-1.23231.5823-0.08441.0245-0.16730.10270.06980.10530.13030.0410.26150.10670.0370.23030.16220.06360.27820.11710.186610.729728.4207-43.3069
523.2523-0.4954-1.34010.15010.41836.77170.1902-0.17530.10630.03840.1407-0.18360.46161.1717-0.33090.27510.1695-0.03430.5133-0.03870.52229.709225.5957-51.7371
538.21894.37530.25442.4999-0.20730.8529-0.05350.04810.1185-0.0884-0.00060.10170.27560.14610.05410.22670.07190.08870.08850.03760.2265.89125.3816-44.9297
540.75422.04031.78515.61854.9914.54950.0495-0.05930.0487-0.0101-0.11830.1694-0.1441-0.1520.06880.3232-0.00470.01870.30570.01910.3508-12.768512.6018-39.2617
555.45341.08060.09151.02240.24980.8954-0.0213-0.3238-0.07080.1315-0.01420.02040.0563-0.15260.03550.24850.00710.02720.19110.02030.2162-4.30823.8159-35.8735
564.9811.57231.80273.35414.918710.90440.0121-0.1837-0.16270.3632-0.1177-0.16040.2533-0.13940.10550.23140.05040.03440.08840.07750.205711.327728.4406-32.1103
576.20692.5128-0.21562.1083-0.10281.94050.0473-0.1823-0.30610.1775-0.0975-0.09920.3650.18210.05030.27750.08840.06870.04280.04960.23538.296919.9951-41.2847
588.9853.7865-1.32564.8698-2.0972.9242-0.0920.0882-0.20730.0720.0796-0.5672-0.2450.57070.01240.1887-0.01280.03330.33680.0140.279825.753243.5958-46.9106
595.83376.7008-4.065710.9124-7.40346.81270.0132-0.2195-0.30470.071-0.2756-0.32570.1770.33050.26240.26480.09890.07280.05550.01240.1949.420620.3064-49.1766
603.90870.5889-6.10156.6911-0.90359.8924-0.03410.015-0.3555-0.1592-0.16560.04730.1570.04160.19970.3987-0.0228-0.01180.3259-0.00190.4854-1.28222.8639-44.0841
615.56850.00320.6184.176-6.053212.9850.04460.85020.6381-0.3750.0437-0.1435-0.24230.2187-0.08840.4995-0.07930.03010.25480.05450.427412.081271.7921-77.1298
620.2845-0.14420.89274.5684-6.485511.42560.0803-0.0154-0.00290.0250.05690.1434-0.02860.2067-0.13720.1622-0.07590.02910.19650.03560.209116.671450.1879-50.5002
630.98560.20191.64266.974-1.55975.13870.0098-0.28910.01910.18560.0382-0.234-0.2240.1091-0.0480.2287-0.02640.00730.34380.00680.230219.00241.3209-30.2459
641.03151.1218-1.33836.5873-6.80447.248-0.0291-0.11790.0010.08730.12440.1024-0.19130.0366-0.09530.1999-0.04320.0030.1349-0.01070.213313.430354.2379-50.4099
651.6622-0.3726-1.00061.4764-1.13975.1081-0.1097-0.17250.0040.0841-0.1011-0.2941-0.33160.69980.21080.2352-0.1612-0.00370.1720.00650.246321.035859.4119-54.7536
6612.00523.6125-8.82172.9322-3.573811.80850.07510.00470.29280.1472-0.047-0.0822-0.57580.0693-0.02810.2867-0.1172-0.01960.18310.00930.227221.109964.5857-49.3394
673.89965.8072-2.83911.263-6.03774.2171-0.06970.1310.1058-0.05630.26890.1835-0.11770.0053-0.19920.2165-0.06090.03030.0736-0.01320.179312.658459.0692-51.7059
682.19940.7511-3.29570.4964-2.01148.2614-0.0199-0.07980.00350.00970.0040.0163-0.06260.04720.01590.19350.01420.00740.05570.05250.17548.916336.5126-31.9792
690.674-2.5951.08510.3936-4.79572.7210.0413-0.0387-0.1714-0.14090.10060.5634-0.0214-0.0394-0.14190.186-0.00780.01880.10320.04780.22262.939746.1652-43.1703
707.49664.4514-3.933612.1076-4.77966.0916-0.02350.34660.3001-0.1160.16260.3407-0.48040.3619-0.13910.3961-0.0664-0.00740.1063-0.01670.284112.463769.8349-49.7176
719.64015.5819-0.12914.23790.121.1088-0.0630.1461-0.1578-0.04530.0331-0.0099-0.1558-0.10680.02990.18130.04120.01440.06070.0010.1474-6.464251.116-44.4271
723.5504-4.18984.45819.9202-9.500711.1838-0.0394-0.16140.0127-0.44610.1760.26020.2469-0.8722-0.13660.19540.09510.05710.2715-0.04420.2698-28.084556.3054-49.9506
731.83350.29780.54811.01160.19881.87010.02130.1559-0.10410.0791-0.00950.1775-0.2538-0.3623-0.01180.21760.09720.04710.1413-0.01320.2499-18.190554.3053-50.6061
741.78561.40471.83862.1518-0.33744.94030.0391-0.15560.09620.4213-0.20270.0123-0.63250.01110.16360.5388-0.0314-0.03450.46790.01280.48068.982967.9542-37.8223
756.53811.84160.71880.77150.60240.77430.0096-0.32110.01250.0591-0.04470.0081-0.0340.04230.03510.27640.01430.00110.19870.00990.2012-2.540655.7677-35.803
762.0317-2.10483.1432.4181-4.15259.7248-0.3298-0.32420.22570.44540.2215-0.1073-0.5956-0.52390.10830.30630.00390.1140.3182-0.07820.2833-21.036753.457-36.0567
775.12852.38631.80523.10761.60943.76280.0469-0.25270.16850.2994-0.08070.0388-0.2689-0.12480.03380.27050.07350.02610.037-0.00040.1927-9.882161.0248-42.7081
787.54632.982.12185.20112.38164.46770.00940.02580.06130.0279-0.00020.52520.2186-0.7669-0.00930.1884-0.00490.05560.3268-0.02310.3041-27.647837.0751-51.3667
794.53174.80433.43038.18996.2867.68510.0134-0.11580.13780.1586-0.14680.0697-0.1597-0.19880.13340.24830.10590.02630.05460.01120.1679-11.065160.3258-50.6365
802.2682-2.33944.42259.4659-3.98828.7561-0.1571-0.02050.22780.104-0.0967-0.2867-0.2892-0.02750.25380.3862-0.01490.00590.34-0.02060.44-1.40977.5883-43.3361
Refinement TLS group
IDRefine-IDRefine TLS-IDSelectionSelection details
1X-RAY DIFFRACTION1ALL{ AAA|2-12 }
2X-RAY DIFFRACTION2ALL{ AAA|13-27 }
3X-RAY DIFFRACTION3ALL{ AAA|28-36 }
4X-RAY DIFFRACTION4ALL{ AAA37-53 }
5X-RAY DIFFRACTION5ALL{ AAA|54-79 }
6X-RAY DIFFRACTION6ALL{ AAA|80-98 }
7X-RAY DIFFRACTION7ALL{ AAA|99-111 }
8X-RAY DIFFRACTION8ALL{ AAA|112-118 }
9X-RAY DIFFRACTION9ALL{ AAA|119-136 }
10X-RAY DIFFRACTION10ALL{ AAA|137-147 }
11X-RAY DIFFRACTION11ALL{ AAA|148-164 }
12X-RAY DIFFRACTION12ALL{ AAA|165-181 }
13X-RAY DIFFRACTION13ALL{ AAA|182-195 }
14X-RAY DIFFRACTION14ALL{ AAA|196-199 }
15X-RAY DIFFRACTION15ALL{ AAA|200-210 }
16X-RAY DIFFRACTION16ALL{ AAA|211-225 }
17X-RAY DIFFRACTION17ALL{ AAA|226-258 }
18X-RAY DIFFRACTION18ALL{ AAA|259-280 }
19X-RAY DIFFRACTION19ALL{ AAA|281-294 }
20X-RAY DIFFRACTION20ALL{ AAA|295-301 }
21X-RAY DIFFRACTION21ALL{ BBB|1-6 }
22X-RAY DIFFRACTION22ALL{ BBB|7-14 }
23X-RAY DIFFRACTION23ALL{ BBB|15-26 }
24X-RAY DIFFRACTION24ALL{ BBB|27-36 }
25X-RAY DIFFRACTION25ALL{ BBB|37-48 }
26X-RAY DIFFRACTION26ALL{ BBB|49-89 }
27X-RAY DIFFRACTION27ALL{ BBB|90-126 }
28X-RAY DIFFRACTION28ALL{ BBB|127-136 }
29X-RAY DIFFRACTION29ALL{ BBB|137-147 }
30X-RAY DIFFRACTION30ALL{ BBB|148-165 }
31X-RAY DIFFRACTION31ALL{ BBB|166-181 }
32X-RAY DIFFRACTION32ALL{ BBB|182-193 }
33X-RAY DIFFRACTION33ALL{ BBB|194-199 }
34X-RAY DIFFRACTION34ALL{ BBB|200-217 }
35X-RAY DIFFRACTION35ALL{ BBB|218-225 }
36X-RAY DIFFRACTION36ALL{ BBB|226-253 }
37X-RAY DIFFRACTION37ALL{ BBB|254-266 }
38X-RAY DIFFRACTION38ALL{ BBB|267-280 }
39X-RAY DIFFRACTION39ALL{ BBB|281-294 }
40X-RAY DIFFRACTION40ALL{ BBB|295-300 }
41X-RAY DIFFRACTION41ALL{ CCC|4-12 }
42X-RAY DIFFRACTION42ALL{ CCC|13-27 }
43X-RAY DIFFRACTION43ALL{ CCC|28-37 }
44X-RAY DIFFRACTION44ALL{ CCC|38-54 }
45X-RAY DIFFRACTION45ALL{ CCC|55-79 }
46X-RAY DIFFRACTION46ALL{ CCC|80-96 }
47X-RAY DIFFRACTION47ALL{ CCC|97-111 }
48X-RAY DIFFRACTION48ALL{ CCC|112-118 }
49X-RAY DIFFRACTION49ALL{ CCC|119-136 }
50X-RAY DIFFRACTION50ALL{ CCC|137-147 }
51X-RAY DIFFRACTION51ALL{ CCC|148-168 }
52X-RAY DIFFRACTION52ALL{ CCC|169-181 }
53X-RAY DIFFRACTION53ALL{ CCC|182-195 }
54X-RAY DIFFRACTION54ALL{ CCC|196-200 }
55X-RAY DIFFRACTION55ALL{ CCC|201-213 }
56X-RAY DIFFRACTION56ALL{ CCC|214-225 }
57X-RAY DIFFRACTION57ALL{ CCC|226-258 }
58X-RAY DIFFRACTION58ALL{ CCC|259-280 }
59X-RAY DIFFRACTION59ALL{ CCC|281-294 }
60X-RAY DIFFRACTION60ALL{ CCC|295-301 }
61X-RAY DIFFRACTION61ALL{ DDD|3-14 }
62X-RAY DIFFRACTION62ALL{ DDD|15-27 }
63X-RAY DIFFRACTION63ALL{ DDD|28-34 }
64X-RAY DIFFRACTION64ALL{ DDD|35-45 }
65X-RAY DIFFRACTION65ALL{ DDD|46-87 }
66X-RAY DIFFRACTION66ALL{ DDD|88-97 }
67X-RAY DIFFRACTION67ALL{ DDD|98-111 }
68X-RAY DIFFRACTION68ALL{ DDD|112-126 }
69X-RAY DIFFRACTION69ALL{ DDD|127-136 }
70X-RAY DIFFRACTION70ALL{ DDD|137-147 }
71X-RAY DIFFRACTION71ALL{ DDD|148-160 }
72X-RAY DIFFRACTION72ALL{ DDD|161-170 }
73X-RAY DIFFRACTION73ALL{ DDD|171-194 }
74X-RAY DIFFRACTION74ALL{ DDD|195-200 }
75X-RAY DIFFRACTION75ALL{ DDD|201-217 }
76X-RAY DIFFRACTION76ALL{ DDD|218-229 }
77X-RAY DIFFRACTION77ALL{ DDD|230-258 }
78X-RAY DIFFRACTION78ALL{ DDD|259-280 }
79X-RAY DIFFRACTION79ALL{ DDD|281-294 }
80X-RAY DIFFRACTION80ALL{ DDD|295-301 }

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