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

ID or keywords:

Entry

Database: PDB / ID: 8oih

Title

Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under oxidising conditions (space group C 2 2 21)

Components

(Uricase

Urate oxidase) x 2

Keywords

OXIDOREDUCTASE / COFACTOR-FREE OXIDASE /

INHIBITOR /

DIOXYGEN BINDING /

CYSTEINE

Function / homology

Function and homology information

factor-independent urate hydroxylase / purine nucleobase metabolic process /

peroxisome /

oxidoreductase activity
Similarity search - Function

Biological species

Gallus gallus (chicken)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.86 Å

Authors

Di Palma, M. / Chegkazi, M. / Bui, S. / Mori, G. / Percudani, R. / Steiner, R.A.

Funding support

United Kingdom,

Italy, 2items

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. / ...

History

Deposition	Mar 22, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 17, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8oih.cif.gz	502.4 KB	Display	PDBx/mmCIF format
PDB format	pdb8oih.ent.gz		Display	PDB format
PDBx/mmJSON format	8oih.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/oi/8oih ftp://data.pdbj.org/pub/pdb/validation_reports/oi/8oih	HTTPS FTP

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Related structure data

Related structure data	8ofkC 8oh8C 8oiwC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#117 - Sep 2009 Xanthine Oxidoreductase similarity (3) #263 - Nov 2021 Acetohydroxyacid Synthase similarity (1) #41 - May 2003 Hemoglobin similarity (1) #159 - Mar 2013 Erythrocruorin similarity (1) #186 - Jun 2015 Receptor for Advanced Glycation End Products similarity (1) #206 - Feb 2017 Globin Evolution similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #220 - Apr 2018 Dehalogenases similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#117 - Sep 2009
Xanthine Oxidoreductase
similarity (3)
#263 - Nov 2021
Acetohydroxyacid Synthase
similarity (1)
#41 - May 2003
Hemoglobin
similarity (1)
#159 - Mar 2013
Erythrocruorin
similarity (1)
#186 - Jun 2015
Receptor for Advanced Glycation End Products
similarity (1)
#206 - Feb 2017
Globin Evolution
similarity (1)
#257 - May 2021
Fetal Hemoglobin
similarity (1)
#122 - Feb 2010
Enhanceosome
similarity (1)
#220 - Apr 2018
Dehalogenases
similarity (1)

Deposited unit

AAA: Uricase

BBB: Uricase

CCC: Uricase

DDD: Uricase

hetero molecules

160 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	106.510, 125.990, 240.680
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁

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Protein , 2 types, 4 molecules AAABBBCCCDDD

#1: Protein	Uricase / Urate oxidase / Urate oxidase Mass: 39237.879 Da / Num. of mol.: 3 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
#2: Protein	Uricase / Urate oxidase / Urate oxidase Mass: 39269.879 Da / Num. of mol.: 1 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 , 6 types, 803 molecules

#3: Chemical	ChemComp-AZA / 8-AZAXANTHINE Mass: 153.099 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₃N₅O₂ / Feature type: SUBJECT OF INVESTIGATION
#4: 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
#5: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 34 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Cl
#7: Chemical	ChemComp-BR / BROMIDE ION / Bromide Mass: 79.904 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Br
#8: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 747 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.57 Å³/Da / Density % sol: 52.17 %
Crystal grow	Temperature: 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. Crystals were then transferred into cryoprotective solutions supplemented with 100 mM H2O2 and devoid of the TCEP-HCl reducing agent for approximately 15 minutes prior to cryocooling in liquid nitrogen.

Crystal

Density Matthews: 2.57 Å³/Da / Density % sol: 52.17 %

Crystal grow

Temperature: 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 ...

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.97948 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Sep 18, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97948 Å / Relative weight: 1
Reflection	Resolution: 1.86→77.06 Å / Num. obs: 135367 / % possible obs: 100 % / Redundancy: 13.8 % / CC_1/2: 0.999 / R_merge(I) obs: 0.116 / R_pim(I) all: 0.033 / Net I/σ(I): 12.1
Reflection shell	Resolution: 1.86→1.89 Å / Redundancy: 14.2 % / R_merge(I) obs: 0.403 / Mean I/σ(I) obs: 0.5 / Num. unique obs: 6674 / CC_1/2: 0.3 / R_pim(I) all: 0.11 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.86→77.058 Å / Cor.coef. F_o:F_c: 0.976 / Cor.coef. F_o:F_c free: 0.965 / SU B: 7.747 / SU ML: 0.108 / Cross valid method: FREE R-VALUE / ESU R: 0.116 / ESU R Free: 0.114
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2064	6736	4.985 %
R_work	0.1719	128395	-
all	0.174	-	-
obs	-	135131	99.858 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 45.567 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.812 Å²	-0 Å²	-0 Å²
2-	-	-1.637 Å²	0 Å²
3-	-	-	0.825 Å²

Refinement step

Cycle: LAST / Resolution: 1.86→77.058 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9641	0	202	747	10590

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.013	10296
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.015	9639
X-RAY DIFFRACTION	r_angle_refined_deg	1.483	1.66	13894
X-RAY DIFFRACTION	r_angle_other_deg	1.28	1.579	22241
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.235	5	1249
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.14	22.802	546
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.517	15	1768
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.776	15	59
X-RAY DIFFRACTION	r_chiral_restr	0.075	0.2	1332
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	11761
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	2401
X-RAY DIFFRACTION	r_nbd_refined	0.195	0.2	1566
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.177	0.2	8445
X-RAY DIFFRACTION	r_nbtor_refined	0.163	0.2	4668
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.075	0.2	5010
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.193	0.2	605
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.018	0.2	2
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.127	0.2	67
X-RAY DIFFRACTION	r_nbd_other	0.177	0.2	299
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.161	0.2	49
X-RAY DIFFRACTION	r_mcbond_it	1.392	3.054	4925
X-RAY DIFFRACTION	r_mcbond_other	1.39	3.053	4924
X-RAY DIFFRACTION	r_mcangle_it	2.026	4.568	6196
X-RAY DIFFRACTION	r_mcangle_other	2.026	4.57	6197
X-RAY DIFFRACTION	r_scbond_it	1.993	3.338	5371
X-RAY DIFFRACTION	r_scbond_other	1.991	3.338	5371
X-RAY DIFFRACTION	r_scangle_it	3.007	4.869	7697
X-RAY DIFFRACTION	r_scangle_other	3.007	4.869	7698
X-RAY DIFFRACTION	r_lrange_it	5.518	35.929	10774
X-RAY DIFFRACTION	r_lrange_other	5.41	35.317	10618

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	R_factor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WR_factor R_work
1.86-1.908	0.418	489	0.403	9302	0.403	9959	0.44	0.459	98.3131	0.403
1.908-1.961	0.343	454	0.348	9187	0.348	9647	0.542	0.524	99.9378	0.343
1.961-2.017	0.303	466	0.294	8933	0.295	9402	0.756	0.763	99.9681	0.281
2.017-2.079	0.291	441	0.255	8669	0.257	9114	0.82	0.846	99.9561	0.234
2.079-2.148	0.273	404	0.235	8454	0.236	8860	0.862	0.88	99.9774	0.212
2.148-2.223	0.261	434	0.217	8209	0.219	8643	0.892	0.909	100	0.191
2.223-2.307	0.252	435	0.197	7821	0.2	8257	0.907	0.927	99.9879	0.171
2.307-2.401	0.207	392	0.184	7595	0.185	7987	0.941	0.946	100	0.157
2.401-2.507	0.222	381	0.176	7271	0.179	7652	0.943	0.951	100	0.151
2.507-2.63	0.233	363	0.174	6969	0.177	7333	0.945	0.954	99.9864	0.15
2.63-2.772	0.204	357	0.169	6629	0.171	6986	0.948	0.957	100	0.148
2.772-2.94	0.204	334	0.164	6298	0.166	6632	0.951	0.961	100	0.148
2.94-3.142	0.218	337	0.162	5903	0.164	6240	0.945	0.96	100	0.15
3.142-3.394	0.201	308	0.164	5499	0.166	5807	0.948	0.963	100	0.157
3.394-3.717	0.197	244	0.166	5106	0.167	5351	0.956	0.963	99.9813	0.165
3.717-4.154	0.178	249	0.152	4636	0.153	4885	0.961	0.97	100	0.156
4.154-4.795	0.168	222	0.125	4095	0.127	4317	0.972	0.978	100	0.138
4.795-5.866	0.171	213	0.147	3463	0.148	3677	0.973	0.977	99.9728	0.161
5.866-8.273	0.212	140	0.17	2757	0.172	2897	0.957	0.969	100	0.186
8.273-77.058	0.157	73	0.146	1599	0.147	1675	0.972	0.975	99.8209	0.171

Refinement TLS params.

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

ID	L11 (°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)
1	2.4686	0.013	-1.2708	3.7762	5.2628	8.7111	0.3611	-0.5064	0.1896	0.2095	-0.1173	0.0359	-0.21	-0.2202	-0.2438	0.3073	0.0663	0.0444	0.2608	0.0101	0.3072	40.7772	9.4604	79.2314
2	1.0309	0.4981	1.4727	5.262	6.5674	9.6945	0.037	0.0974	-0.0659	-0.0807	-0.0167	-0.0383	-0.0833	-0.111	-0.0203	0.0261	0.02	0.0405	0.0553	-0.0036	0.1032	37.2027	-11.1851	52.1353
3	4.0673	2.8179	3.46	6.4344	4.5325	9.5699	-0.0117	0.2121	-0.0129	-0.285	-0.038	0.0722	-0.209	-0.3224	0.0497	0.1168	0.0253	0.0062	0.1367	-0.0146	0.1275	35.8259	-20.4857	32.2942
4	1.4915	-0.753	-1.7689	2.7583	4.0956	6.4218	0.0524	-0.1424	0.1601	0.0628	0.1102	-0.0685	0.0249	0.1986	-0.1626	0.122	0.0719	0.0127	0.0632	-0.0046	0.1231	36.985	-1.4148	60.3792
5	1.2056	-0.1694	-1.2754	2.8772	3.4025	10.4444	-0.0245	0.1186	-0.0625	-0.0998	-0.0642	0.1951	-0.0389	-0.374	0.0886	0.0449	0.0497	-0.0082	0.0873	-0.0027	0.1486	29.5058	-5.7546	54.7396
6	8.0739	-4.2784	-6.798	4.2909	4.4851	6.9938	0.1963	0.1178	0.1568	-0.419	-0.0605	0.1188	-0.5633	-0.3103	-0.1358	0.1403	0.0809	-0.0133	0.0849	0.0181	0.0812	35.2964	-0.7326	46.5783
7	4.2266	-5.7559	-3.7873	10.8146	6.823	4.6321	-0.0274	0.0311	0.1398	0.1148	0.1294	-0.3185	0.0295	-0.0743	-0.102	0.0478	0.0385	0.0081	0.0855	-0.034	0.066	41.2614	-4.5021	51.7263
8	3.8431	-1.1673	-3.0389	1.0139	3.2959	11.02	0.0837	-0.1088	0.1083	-0.0281	0.0574	-0.0768	-0.0358	0.1439	-0.1411	0.0827	-0.0344	0.0351	0.019	-0.0355	0.1483	46.8439	-25.9112	33.3957
9	0.3165	1.2803	0.8759	5.3639	3.8741	3.021	-0.038	0.0189	-0.0176	-0.1448	0.1118	-0.0765	-0.1041	0.1238	-0.0738	0.0164	-0.0114	0.0277	0.0174	-0.0277	0.0772	47.0704	-21.1325	38.0599
10	2.6156	-2.4166	-3.6739	8.5202	4.14	5.2696	0.1802	-0.0667	0.0997	-0.1548	-0.0397	-0.0854	-0.2784	0.0329	-0.1405	0.1485	0.0422	0.0011	0.1217	0.0144	0.164	40.6931	6.9037	50.1935
11	6.5106	-2.2025	0.6127	3.3528	0.0083	0.2314	0.0578	-0.0225	-0.4514	-0.1072	-0.0212	0.0779	-0.145	0.0526	-0.0366	0.1367	-0.0495	-0.0098	0.0247	0.0085	0.0362	63.197	-11.962	44.3572
12	1.7574	-0.3012	0.8044	0.7039	1.0777	6.93	0.0501	-0.0663	-0.0985	0.1498	0.194	-0.3251	0.1594	1.0507	-0.2441	0.1254	-0.0319	-0.0299	0.236	-0.0352	0.3137	83.4454	-7.238	56.5127
13	9.3106	-3.9304	1.8333	1.9103	-0.766	0.9297	0.0095	-0.0426	0.0128	-0.1072	-0.0225	-0.0555	-0.1147	-0.0131	0.013	0.0988	-0.0097	0.0294	0.028	-0.003	0.0782	61.8004	-7.6667	46.53
14	5.3799	-3.0597	-5.9211	1.8777	2.8112	8.7945	-0.0547	0.1714	0.111	-0.0653	-0.1238	-0.1229	0.4006	-0.0364	0.1785	0.2895	0.0011	-0.0043	0.2472	0.023	0.2578	43.6925	6.3434	38.4554
15	7.7232	-3.5277	1.6786	2.0899	-0.3272	2.7146	0.1846	0.2732	0.0169	-0.3926	-0.0836	0.0087	-0.0892	-0.1652	-0.1011	0.2215	-0.0325	0.0012	0.1217	0.0101	0.098	51.018	-5.0611	35.2955
16	7.4305	-2.3348	-1.2317	6.1822	1.6417	2.9392	0.0615	0.6778	0.1771	-0.5866	-0.079	-0.1178	-0.0469	0.0419	0.0175	0.1614	-0.0542	0.0564	0.1135	0.0209	0.0734	67.5414	-10.0417	35.3453
17	5.5325	-2.0637	1.2485	2.4197	-0.1915	2.2912	-0.0061	0.358	0.0954	-0.2824	-0.0373	-0.0316	-0.2132	0.118	0.0435	0.1007	-0.0344	0.0317	0.0372	0.0017	0.085	64.7816	-2.3138	43.3967
18	7.1511	-2.5347	4.2837	4.5293	-3.593	4.5152	-0.1989	-0.0347	0.202	0.2268	-0.0581	-0.699	-0.0776	0.4885	0.257	0.1157	0.0675	-0.016	0.3222	-0.0897	0.2748	80.9745	-25.6434	52.3921
19	5.6014	-5.4144	4.283	8.1823	-6.8775	8.4879	0.0052	0.1663	0.2448	-0.1599	-0.2137	-0.2428	-0.096	0.1859	0.2085	0.1103	-0.0373	0.022	0.0254	-0.003	0.0357	64.4212	-2.5936	51.3492
20	3.2453	2.5236	1.5506	6.2353	0.5173	3.5558	-0.0594	-0.051	0.187	0.1438	-0.0801	0.0852	-0.1201	-0.0495	0.1395	0.2395	0.0154	-0.0112	0.2394	0.0138	0.246	55.1176	14.4069	43.4148
21	14.428	-6.9501	4.8685	9.7769	-4.1633	14.8439	-0.0986	-0.5366	0.473	0.1594	0.385	-0.1531	0.0707	0.4889	-0.2864	0.213	-0.0272	-0.0189	0.2467	-0.0477	0.2369	62.5689	-54.314	84.5424
22	1.7704	1.1816	-3.6699	7.6219	-6.8999	11.8946	-0.3702	-0.2646	-0.3828	0.1402	-0.1336	-0.5488	0.3339	0.2861	0.5039	0.2811	0.0448	0.0735	0.1909	0.0659	0.3518	61.7028	-54.6042	75.9118
23	0.6058	0.822	-1.7121	6.57	-7.1083	10.1954	0.0486	0.0749	0.0101	0.1081	0.0691	0.0707	-0.0781	0.1315	-0.1176	0.0139	0.031	0.0143	0.0948	-0.0142	0.1436	71.0468	-32.6767	55.3458
24	4.7371	2.7073	-3.5118	9.1227	-5.9375	10.7457	0.0689	0.4468	0.0759	-0.3284	-0.1278	-0.2407	0.1987	0.5312	0.0589	0.1378	0.0322	0.0234	0.1891	-0.0313	0.1664	76.1268	-25.1548	36.594
25	0.7131	-1.4368	1.2044	7.1846	-6.1837	5.3863	-0.1111	-0.0943	-0.0289	-0.0101	0.1299	-0.0348	0.073	-0.1032	-0.0189	0.1303	0.0469	0.0107	0.0497	-0.0136	0.1634	68.8665	-41.4655	58.8752
26	1.5068	0.152	1.0211	1.257	-0.3411	5.5122	-0.2068	0.1138	-0.0244	-0.1362	-0.0492	-0.2917	0.3509	0.5176	0.256	0.1212	0.0667	0.0611	0.0874	0.0205	0.1766	75.1209	-40.9251	58.2791
27	0.7926	-0.0152	-0.176	4.5862	-2.547	2.7147	0.0318	0.1002	-0.0842	-0.4736	0.1386	0.1644	0.3272	0.1682	-0.1705	0.0934	0.0046	0.0294	0.0743	-0.027	0.0998	69.4602	-33.3747	46.2685
28	0.513	2.2695	-0.6769	10.5177	-3.1607	0.9528	-0.065	0.0736	0.1042	-0.0871	0.215	0.5011	0.0109	-0.0696	-0.15	0.1089	-0.0196	0.0195	0.0943	0.0028	0.1276	59.3576	-28.5356	44.2771
29	5.6146	-1.8581	5.0534	12.501	-8.5586	8.5452	0.3907	-0.1998	-0.2127	-0.1599	-0.2275	0.0798	0.4045	-0.0015	-0.1632	0.2688	0.0783	0.0529	0.0676	-0.0352	0.276	67.775	-52.0986	52.7938
30	4.3531	-1.373	0.0559	1.5602	-0.2366	0.8596	-0.0896	-0.2875	0.2655	-0.011	0.0416	-0.1475	0.1832	-0.163	0.0481	0.0543	-0.0377	0.0289	0.0619	-0.0385	0.0696	45.4633	-33.5941	43.0934
31	4.077	-0.4478	-5.1846	0.0706	0.5931	7.4859	0.1902	0.2736	0.2657	-0.0105	-0.0006	0.0414	-0.0669	-0.8731	-0.1896	0.0844	-0.0758	0.0237	0.3903	0.0508	0.2761	23.9248	-37.7947	50.7533
32	10.2388	-6.1781	0.5203	3.9614	0.052	0.7802	-0.0181	-0.1124	0.1278	0.0003	0.0516	-0.1323	0.1305	-0.0449	-0.0334	0.1203	-0.0119	0.0399	0.0088	-0.0212	0.1099	45.8231	-36.0691	45.6355
33	0.5411	-0.5067	-0.1608	5.663	0.4114	0.0611	0.0516	0.3265	-0.3669	-0.0037	-0.1426	-0.0562	-0.0073	-0.0864	0.091	0.2531	0.0628	-0.0139	0.3161	-0.135	0.3654	65.1513	-50.6157	41.4253
34	8.4227	-2.0416	0.1867	0.5475	0.0574	0.4697	-0.0261	0.3303	0.0074	-0.0434	-0.0274	-0.0141	0.0979	0.1511	0.0535	0.199	-0.0165	0.0408	0.0867	-0.0188	0.1259	55.9409	-38.7268	36.3241
35	6.3975	0.9469	-1.7033	1.7526	-0.443	7.5322	-0.1614	0.0785	-0.2496	-0.3679	0.0117	0.2003	0.3486	-0.036	0.1497	0.1654	-0.0094	-0.0185	0.0881	-0.0314	0.1402	39.7615	-34.0107	29.5179
36	7.5386	-2.7059	-0.8921	1.9752	-0.4001	2.0772	0.0441	0.3454	-0.3629	-0.2797	-0.1207	0.0749	0.3639	-0.0491	0.0766	0.1489	-0.0283	0.044	0.0346	-0.0518	0.1206	45.8002	-44.3815	40.0718
37	6.8563	-6.3317	-0.248	7.1478	-0.1423	0.2137	-0.167	-0.2122	-0.015	0.0887	0.1911	0.1424	-0.0027	-0.1261	-0.0242	0.1422	-0.0105	0.0067	0.2137	-0.0266	0.1329	32.9449	-26.2442	48.9967
38	8.4802	-4.6128	-2.1877	6.0718	2.2703	3.322	0.0631	0.1815	0.0459	-0.2959	0.0559	0.4312	-0.4094	-0.4264	-0.1189	0.1158	-0.0234	0.038	0.1815	-0.0116	0.1732	27.9332	-18.1634	46.0231
39	5.354	-6.4418	-3.5096	10.5312	7.2596	7.4876	0.029	0.1402	-0.2559	-0.1284	-0.2157	0.226	0.1063	-0.1831	0.1866	0.1375	-0.0684	0.0552	0.0521	-0.0153	0.0868	44.0552	-42.635	49.4646
40	3.8691	1.6875	-2.607	5.8678	0.035	2.0255	-0.0751	-0.2475	-0.292	0.0703	-0.1	-0.1808	0.0796	0.1579	0.175	0.229	0.0208	-0.011	0.2364	-0.0037	0.2593	54.9037	-60.1452	44.7247
41	0.3094	1.0866	-1.014	5.1172	-4.7247	4.3717	0.1589	0.1625	0.0409	0.2423	-0.1975	-0.0387	-0.303	0.186	0.0386	0.6987	-0.0028	0.0783	0.6806	0.0745	0.5194	60.0005	-36.4951	-27.1805
42	2.1335	0.0099	1.8963	3.0024	-3.4106	10.7732	0.032	-0.1181	-0.0458	-0.0437	0.1834	-0.1064	-0.0238	-0.219	-0.2154	0.0104	-0.0201	0.0426	0.0457	-0.0776	0.1993	66.3554	-50.391	3.5661
43	1.8534	-0.4266	3.5516	1.1747	-1.8847	8.1489	0.0091	-0.0394	-0.022	0.2036	-0.0607	-0.1203	-0.1868	0.2367	0.0516	0.1628	0.0071	-0.0006	0.2176	-0.0293	0.2055	69.1497	-54.8617	23.6039
44	0.5005	-1.2115	1.627	3.4701	-4.0334	6.6503	0.0743	-0.0229	-0.0069	-0.4205	0.2767	0.1621	-0.2097	-0.2926	-0.351	0.3114	-0.0608	0.0914	0.1552	0.0091	0.3104	66.0988	-41.9156	-8.5952
45	0.4101	-0.4369	0.3674	1.2869	-1.0175	8.6857	-0.0506	-0.0062	0.1	-0.0114	0.0129	-0.1935	-0.1083	0.2639	0.0377	0.0444	-0.0614	0.0275	0.1176	-0.0477	0.2242	73.7423	-46.0948	-0.2173
46	7.6763	3.1141	-5.2378	3.1402	-3.2354	6.1764	0.0653	-0.0332	0.0479	0.146	0.0349	-0.3213	-0.2876	0.204	-0.1002	0.0475	-0.044	0.0215	0.0714	-0.0974	0.2104	67.8864	-39.3892	7.6627
47	3.9896	3.2387	-4.2572	7.7114	-5.7534	6.2473	0.2006	0.1443	0.1372	0.1241	0.1288	0.0522	-0.34	0.0404	-0.3294	0.0539	-0.0359	0.0321	0.0803	-0.0881	0.1644	63.829	-42.7497	1.9664
48	4.4365	1.9227	-4.5006	4.0941	-1.6029	10.6347	0.139	-0.3743	0.1272	0.5686	0.0413	0.1441	0.0538	-0.3317	-0.1803	0.1991	0.0155	-0.0601	0.1526	-0.0534	0.1829	58.8914	-60.1237	26.2061
49	1.8124	-1.9986	2.605	5.4703	-5.2515	6.463	0.0287	-0.3217	-0.0962	0.4142	0.2812	0.1257	0.0069	-0.337	-0.3098	0.147	0.0082	-0.0492	0.0982	-0.0598	0.1535	58.0385	-56.5434	20.5346
50	11.4187	2.5628	-6.5339	7.5953	-8.8408	11.7443	0.3835	0.2926	0.5411	-0.0051	0.1943	0.4742	-0.372	-0.1146	-0.5778	0.2857	-0.1876	0.0035	0.1506	0.0326	0.3095	62.8097	-32.1884	1.7842
51	1.6126	1.0478	1.1413	2.5852	0.9274	1.0353	0.199	0.0942	-0.256	0.0922	-0.1688	0.0976	0.0141	-0.0954	-0.0302	0.1092	0.0872	-0.0731	0.1286	-0.1294	0.1678	37.3565	-47.7767	12.3113
52	0.63	0.2894	-0.6004	2.4541	0.8565	6.7583	0.1636	-0.0337	0.0999	-0.1135	-0.1135	0.6587	0.1304	-0.7907	-0.05	0.1316	0.0151	-0.0293	0.2823	-0.0911	0.3523	19.0976	-46.98	1.8879
53	7.5981	4.5067	0.1869	3.3996	0.7567	0.6091	0.0201	-0.0832	-0.2154	-0.0435	-0.0667	-0.0724	-0.0853	-0.0393	0.0465	0.0505	0.021	0.0055	0.0355	-0.0396	0.0921	42.327	-45.1645	10.4276
54	1.3816	2.4309	-4.2827	4.303	-7.5602	13.3433	0.0401	-0.0385	-0.0102	0.1105	-0.1026	-0.0861	-0.2404	0.1048	0.0625	0.2144	-0.014	-0.0043	0.2293	0.0121	0.3133	60.2092	-30.8436	14.6694
55	9.0443	2.9737	-0.5236	1.8631	-0.5871	1.1035	-0.0125	-0.4163	-0.0235	0.2038	0.0184	-0.1112	-0.1031	0.0787	-0.0059	0.1145	0.0278	-0.0096	0.0831	-0.0661	0.1076	51.7539	-41.2802	19.7813
56	5.9488	1.5019	-1.3299	2.1396	-3.1936	8.94	0.0163	-0.344	0.186	0.3892	-0.0114	0.2007	-0.062	-0.0755	-0.0049	0.182	0.0308	0.034	0.0628	-0.0691	0.1514	35.6975	-45.2222	23.2009
57	4.667	1.5036	0.9298	2.3111	1.1977	1.989	0.0177	-0.0713	0.1507	0.002	-0.1144	0.2105	-0.1566	-0.0986	0.0966	0.0491	0.0219	-0.0066	0.0231	-0.0356	0.089	39.6384	-39.0452	12.4365
58	10.2498	5.7319	1.31	5.1468	1.005	2.3651	-0.0166	0.0943	0.0719	0.025	0.0948	0.5944	0.303	-0.4647	-0.0782	0.1701	-0.0252	0.0337	0.2549	-0.0649	0.3202	22.6915	-63.6647	10.9221
59	3.9061	4.8661	2.3083	9.4649	5.694	4.3382	0.006	-0.0323	0.1264	-0.229	-0.1501	0.2598	-0.1319	-0.1095	0.144	0.0787	0.0536	-0.0211	0.0413	-0.0132	0.0617	39.2404	-41.2203	4.7038
60	16.1325	4.2432	6.4859	7.8429	-6.5316	12.8098	-0.5353	0.718	0.5544	0.2392	0.0774	-0.2005	-0.8188	0.3526	0.458	0.5209	-0.0412	0.0296	0.3087	0.0369	0.5614	50.2144	-23.1185	6.6231
61	3.4154	-0.6448	-0.9783	2.3217	2.4348	12.2395	-0.0434	0.3163	-0.2796	-0.0173	-0.0838	0.2081	0.7448	-0.4645	0.1272	0.2875	-0.0605	0.0244	0.1501	-0.0264	0.274	39.4949	-98.7565	-11.9597
62	0.6238	-0.684	-1.0102	9.8686	7.8827	8.4807	0.0877	-0.0976	-0.0517	0.0724	-0.2051	0.0934	-0.1111	-0.3261	0.1174	0.0491	-0.0341	0.033	0.0929	-0.0516	0.1318	31.9599	-70.7512	9.9504
63	1.8931	-0.0173	-2.5635	6.4374	0.9551	4.4084	-0.021	-0.2501	-0.0364	0.2547	0.0307	0.3539	0.097	-0.0725	-0.0097	0.1862	-0.0388	0.02	0.2836	-0.0074	0.1884	27.7985	-57.5199	27.215
64	0.3691	0.2012	0.2892	7.6674	3.5154	2.5933	-0.0785	-0.0227	-0.0208	0.148	0.1053	-0.0966	0.0907	0.0604	-0.0269	0.0951	-0.0381	0.0232	0.1204	0.0013	0.137	35.2936	-74.6555	11.1507
65	1.3615	-0.076	1.0248	3.0043	2.2035	4.1687	-0.0591	-0.1456	-0.0508	0.3641	-0.355	0.4994	0.2118	-0.4548	0.4141	0.1398	-0.1191	0.1247	0.139	-0.0955	0.2145	28.0778	-80.8576	7.4686
66	9.0202	1.8949	3.4528	7.9665	6.744	8.9296	0.0828	-0.1797	-0.4506	0.5928	-0.0896	0.1108	0.2203	-0.086	0.0067	0.2234	-0.1365	0.1206	0.1568	-0.0319	0.1712	27.4664	-84.6238	13.9409
67	2.4836	3.6715	1.7013	9.3163	2.7944	1.2826	0.1747	-0.1297	-0.1797	0.3197	-0.1521	-0.2625	0.1773	-0.1428	-0.0226	0.1404	-0.0624	0.0601	0.0983	-0.0314	0.1283	36.0223	-79.7517	11.1267
68	3.775	-0.5156	0.9926	1.8522	2.8622	9.6395	0.032	-0.3234	0.0879	0.6044	-0.1116	-0.1256	0.1913	-0.1061	0.0796	0.3882	-0.1122	-0.0456	0.0653	-0.0118	0.1273	38.1103	-53.068	25.4115
69	0.2537	-1.3284	-0.1984	7.5887	1.1845	0.1929	0.0331	-0.0442	0.1036	0.0279	0.0148	-0.4527	0.0313	0.0001	-0.0479	0.1579	-0.0159	0.0142	0.1423	-0.0218	0.1483	45.0759	-64.9033	17.2253
70	5.5189	4.5445	4.1534	9.1862	4.6677	4.9165	0.4597	0.2818	-0.478	0.8469	-0.2687	-0.2603	0.5664	-0.1828	-0.191	0.3275	-0.0442	0.0251	0.1651	0.0244	0.2107	36.1204	-89.7499	15.4388
71	8.0407	4.6071	0.6105	4.2003	0.5674	0.9832	-0.1359	0.1756	0.1456	-0.0245	0.1634	0.0266	0.2105	0.0413	-0.0276	0.1425	0.0416	-0.0163	0.045	-0.0351	0.0928	54.5983	-69.8764	17.8161
72	4.1412	-3.7924	-3.104	8.1927	3.6096	4.4357	0.0058	-0.2403	-0.0778	-0.3152	0.2565	-0.5438	-0.3394	0.6859	-0.2623	0.2019	0.0106	-0.0983	0.2333	-0.1328	0.3251	76.6756	-75.6904	15.324
73	2.0126	0.0249	-1.3934	0.8992	0.2897	2.2719	-0.0955	0.0164	-0.0942	0.3349	0.227	-0.3402	0.2544	0.1969	-0.1316	0.1506	0.0817	-0.1269	0.0879	-0.0579	0.2842	66.8542	-74.1283	13.4791
74	0.9412	0.3647	-0.3964	0.6879	0.2665	0.4943	-0.2236	-0.4787	-0.3795	0.2397	0.1769	-0.2514	0.3714	0.4674	0.0466	0.7272	0.0474	0.047	0.6532	0.0804	0.562	38.9316	-85.1188	27.232
75	11.5715	2.4436	-1.7153	1.3499	-1.0312	0.9454	0.0714	-1.0109	0.1566	0.3117	-0.0518	0.0449	-0.0426	-0.0113	-0.0195	0.3827	0.0067	0.0061	0.1667	-0.0031	0.1282	49.9812	-72.5834	27.0335
76	3.8278	-3.545	-1.5653	7.4737	5.9959	5.5928	-0.1684	-0.4922	-0.2012	0.6949	0.3001	-0.0141	0.6079	0.0848	-0.1317	0.3389	-0.0159	-0.1535	0.254	-0.0038	0.2064	68.5437	-69.9564	27.6186
77	4.2098	1.1596	-2.0419	2.1574	-0.4516	5.0195	0.0274	-0.3483	-0.1608	0.5859	0.0698	-0.0185	0.2881	0.0803	-0.0972	0.2702	0.0753	-0.0694	0.0644	0.011	0.1866	57.912	-79.0886	22.0175
78	7.6264	2.4861	-2.3692	2.9303	-2.4696	4.3518	-0.0052	-0.1088	-0.2215	-0.145	-0.053	-0.5433	-0.0209	0.5784	0.0582	0.09	0.0232	-0.0162	0.1866	-0.1026	0.315	76.2439	-57.5045	9.4516
79	5.5644	4.3624	-5.4252	7.3944	-7.9977	11.9979	-0.094	-0.2784	-0.3138	0.3887	-0.0737	-0.2625	-0.0105	0.0717	0.1677	0.2023	0.077	-0.064	0.0667	-0.045	0.151	59.6842	-80.2484	14.2107
80	5.5117	-4.8915	-1.0358	5.505	-1.3773	8.0893	-0.0186	0.2124	-0.099	0.0453	-0.2446	-0.0113	0.0773	0.2778	0.2632	0.2593	-0.0264	0.0095	0.2751	0.0006	0.2706	49.6481	-95.0836	24.9016

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	AAA	3 - 12
2	X-RAY DIFFRACTION	2	ALL	AAA	13 - 27
3	X-RAY DIFFRACTION	3	ALL	AAA	28 - 36
4	X-RAY DIFFRACTION	4	ALL	AAA	37 - 53
5	X-RAY DIFFRACTION	5	ALL	AAA	54 - 79
6	X-RAY DIFFRACTION	6	ALL	AAA	80 - 98
7	X-RAY DIFFRACTION	7	ALL	AAA	99 - 111
8	X-RAY DIFFRACTION	8	ALL	AAA	112 - 118
9	X-RAY DIFFRACTION	9	ALL	AAA	119 - 136
10	X-RAY DIFFRACTION	10	ALL	AAA	137 - 147
11	X-RAY DIFFRACTION	11	ALL	AAA	148 - 164
12	X-RAY DIFFRACTION	12	ALL	AAA	165 - 181
13	X-RAY DIFFRACTION	13	ALL	AAA	182 - 195
14	X-RAY DIFFRACTION	14	ALL	AAA	196 - 199
15	X-RAY DIFFRACTION	15	ALL	AAA	200 - 210
16	X-RAY DIFFRACTION	16	ALL	AAA	211 - 225
17	X-RAY DIFFRACTION	17	ALL	AAA	226 - 258
18	X-RAY DIFFRACTION	18	ALL	AAA	259 - 280
19	X-RAY DIFFRACTION	19	ALL	AAA	281 - 294
20	X-RAY DIFFRACTION	20	ALL	AAA	295 - 300
21	X-RAY DIFFRACTION	21	ALL	BBB	4 - 6
22	X-RAY DIFFRACTION	22	ALL	BBB	7 - 14
23	X-RAY DIFFRACTION	23	ALL	BBB	15 - 26
24	X-RAY DIFFRACTION	24	ALL	BBB	27 - 36
25	X-RAY DIFFRACTION	25	ALL	BBB	37 - 48
26	X-RAY DIFFRACTION	26	ALL	BBB	49 - 89
27	X-RAY DIFFRACTION	27	ALL	BBB	90 - 126
28	X-RAY DIFFRACTION	28	ALL	BBB	127 - 136
29	X-RAY DIFFRACTION	29	ALL	BBB	137 - 147
30	X-RAY DIFFRACTION	30	ALL	BBB	148 - 165
31	X-RAY DIFFRACTION	31	ALL	BBB	166 - 181
32	X-RAY DIFFRACTION	32	ALL	BBB	182 - 193
33	X-RAY DIFFRACTION	33	ALL	BBB	194 - 199
34	X-RAY DIFFRACTION	34	ALL	BBB	200 - 217
35	X-RAY DIFFRACTION	35	ALL	BBB	218 - 225
36	X-RAY DIFFRACTION	36	ALL	BBB	226 - 253
37	X-RAY DIFFRACTION	37	ALL	BBB	254 - 266
38	X-RAY DIFFRACTION	38	ALL	BBB	267 - 280
39	X-RAY DIFFRACTION	39	ALL	BBB	281 - 294
40	X-RAY DIFFRACTION	40	ALL	BBB	295 - 301
41	X-RAY DIFFRACTION	41	ALL	CCC	3 - 12
42	X-RAY DIFFRACTION	42	ALL	CCC	13 - 27
43	X-RAY DIFFRACTION	43	ALL	CCC	28 - 37
44	X-RAY DIFFRACTION	44	ALL	CCC	38 - 54
45	X-RAY DIFFRACTION	45	ALL	CCC	55 - 79
46	X-RAY DIFFRACTION	46	ALL	CCC	80 - 96
47	X-RAY DIFFRACTION	47	ALL	CCC	97 - 111
48	X-RAY DIFFRACTION	48	ALL	CCC	112 - 118
49	X-RAY DIFFRACTION	49	ALL	CCC	119 - 136
50	X-RAY DIFFRACTION	50	ALL	CCC	137 - 147
51	X-RAY DIFFRACTION	51	ALL	CCC	148 - 168
52	X-RAY DIFFRACTION	52	ALL	CCC	169 - 181
53	X-RAY DIFFRACTION	53	ALL	CCC	182 - 195
54	X-RAY DIFFRACTION	54	ALL	CCC	196 - 200
55	X-RAY DIFFRACTION	55	ALL	CCC	201 - 213
56	X-RAY DIFFRACTION	56	ALL	CCC	214 - 225
57	X-RAY DIFFRACTION	57	ALL	CCC	226 - 258
58	X-RAY DIFFRACTION	58	ALL	CCC	259 - 280
59	X-RAY DIFFRACTION	59	ALL	CCC	281 - 294
60	X-RAY DIFFRACTION	60	ALL	CCC	295 - 301
61	X-RAY DIFFRACTION	61	ALL	DDD	0 - 14
62	X-RAY DIFFRACTION	62	ALL	DDD	15 - 27
63	X-RAY DIFFRACTION	63	ALL	DDD	28 - 34
64	X-RAY DIFFRACTION	64	ALL	DDD	35 - 45
65	X-RAY DIFFRACTION	65	ALL	DDD	46 - 87
66	X-RAY DIFFRACTION	66	ALL	DDD	88 - 97
67	X-RAY DIFFRACTION	67	ALL	DDD	98 - 111
68	X-RAY DIFFRACTION	68	ALL	DDD	112 - 126
69	X-RAY DIFFRACTION	69	ALL	DDD	127 - 136
70	X-RAY DIFFRACTION	70	ALL	DDD	137 - 147
71	X-RAY DIFFRACTION	71	ALL	DDD	148 - 160
72	X-RAY DIFFRACTION	72	ALL	DDD	161 - 170
73	X-RAY DIFFRACTION	73	ALL	DDD	171 - 194
74	X-RAY DIFFRACTION	74	ALL	DDD	195 - 200
75	X-RAY DIFFRACTION	75	ALL	DDD	201 - 217
76	X-RAY DIFFRACTION	76	ALL	DDD	218 - 229
77	X-RAY DIFFRACTION	77	ALL	DDD	230 - 258
78	X-RAY DIFFRACTION	78	ALL	DDD	259 - 280
79	X-RAY DIFFRACTION	79	ALL	DDD	281 - 294
80	X-RAY DIFFRACTION	80	ALL	DDD	295 - 300

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