PDB-8oro: CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUIN...

ID or keywords:

Entry

Database: PDB / ID: 8oro

Title

CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) S101A VARIANT COMPLEXED WITH 2-METHYL-QUINOLIN-4(1H)-ONE UNDER HYPEROXYC CONDITIONS

Components

1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase

Keywords

OXIDOREDUCTASE / ALPHA-BETA HYDROLASE COMPLEX / DIOXYGENASE / COFACTOR-DEVOID

Function / homology

Function and homology information

3-hydroxy-2-methylquinolin-4-one 2,4-dioxygenase / 3-hydroxy-2-methylquinolin-4-one 2,4-dioxygenase activity / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen / catabolic process
Similarity search - Function

Biological species

Paenarthrobacter nitroguajacolicus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Bui, S. / Steiner, R.A.

Funding support

United Kingdom, 1items

Citation

Journal: Chem Sci / Year: 2023
Title: Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold.
Authors: Bui, S. / Gil-Guerrero, S. / van der Linden, P. / Carpentier, P. / Ceccarelli, M. / Jambrina, P.G. / Steiner, R.A.

History

Deposition	Apr 15, 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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Validation report

Summary document	8oro_validation.pdf.gz	1.3 MB	Display	wwPDB validaton report
Full document	8oro_full_validation.pdf.gz	1.3 MB	Display
Data in XML	8oro_validation.xml.gz	27 KB	Display
Data in CIF	8oro_validation.cif.gz	38.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/or/8oro ftp://data.pdbj.org/pub/pdb/validation_reports/or/8oro	HTTPS FTP

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Related structure data

Related structure data	7ojmC 7okzC 8a97C 8oxnC 8oxtC 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	#198 - Jun 2016 Beta-galactosidase similarity (1) #263 - Nov 2021 Acetohydroxyacid Synthase similarity (1) #41 - May 2003 Hemoglobin similarity (1) #165 - Sep 2013 Designed Protein Cages similarity (2) #216 - Dec 2017 Biodegradable Plastic similarity (1) #220 - Apr 2018 Dehalogenases similarity (2) #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)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#198 - Jun 2016
Beta-galactosidase
similarity (1)
#263 - Nov 2021
Acetohydroxyacid Synthase
similarity (1)
#41 - May 2003
Hemoglobin
similarity (1)
#165 - Sep 2013
Designed Protein Cages
similarity (2)
#216 - Dec 2017
Biodegradable Plastic
similarity (1)
#220 - Apr 2018
Dehalogenases
similarity (2)
#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)

Deposited unit

AAA: 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase

BBB: 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase

hetero molecules

67.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	120.110, 120.110, 44.820
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	76
Space group name H-M	P4₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	AAA
2	1	BBB

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: ASP / Beg label comp-ID: ASP / End auth comp-ID: GLY / End label comp-ID: GLY / Auth seq-ID: 3 - 275 / Label seq-ID: 15 - 287

Dom-ID	Auth asym-ID	Label asym-ID
1	AAA	A
2	BBB	B

NCS ensembles : (Details: Local NCS retraints between domains: 1 2)

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Protein , 1 types, 2 molecules AAABBB

#1: Protein	1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase Mass: 33273.391 Da / Num. of mol.: 2 / Mutation: C69S, S101A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Paenarthrobacter nitroguajacolicus (bacteria) Gene: hod, meqE, ARUE_113p00080, pAL1.008 / Production host: Escherichia coli (E. coli) References: UniProt: O31266, 3-hydroxy-2-methylquinolin-4-one 2,4-dioxygenase

#1: Protein

1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase

Mass: 33273.391 Da / Num. of mol.: 2 / Mutation: C69S, S101A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Paenarthrobacter nitroguajacolicus (bacteria)
Gene: hod, meqE, ARUE_113p00080, pAL1.008 / Production host:

Escherichia coli (E. coli)
References: UniProt: O31266, 3-hydroxy-2-methylquinolin-4-one 2,4-dioxygenase

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Non-polymers , 6 types, 420 molecules

#2: Chemical	ChemComp-VFH / 2-methyl-quinolin-4(1H)-one Mass: 159.185 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₀H₉NO / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-OXY / OXYGEN MOLECULE Mass: 31.999 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: O₂ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-TAR / D(-)-TARTARIC ACID Mass: 150.087 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₆O₆
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 410 / 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: 2.43 Å³/Da / Density % sol: 49.36 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion / pH: 7 Details: PROTEIN AT 150 MG/ML IN STORAGE BUFFER 1.65M NA/K TARTRATE, 0.1M HEPES PH 7.0

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

ESRF

/ Beamline: ID29 / Wavelength: 0.97932 Å

Detector

Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Mar 11, 2015

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97932 Å / Relative weight: 1

Reflection twin

Type	Crystal-ID	ID	Operator	Domain-ID	Fraction
pseudo-merohedral	1	1	H, K, L	1	0.854
pseudo-merohedral	2	2	-K, -H, -L	2	0.146

Reflection

Resolution: 2→60.05 Å / Num. obs: 43233 / % possible obs: 99 % / Redundancy: 4.5 % / B_iso Wilson estimate: 22.1 Å² / R_merge(I) obs: 0.158 / R_pim(I) all: 0.093 / Net I/σ(I): 5.8

Reflection shell

Resolution: 2→2.05 Å / Redundancy: 4.7 % / R_merge(I) obs: 0.711 / Mean I/σ(I) obs: 1.8 / Num. unique obs: 3144 / R_pim(I) all: 0.406 / % possible all: 98.1

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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: 2→60.05 Å / Cor.coef. F_o:F_c: 0.9 / Cor.coef. F_o:F_c free: 0.873 / SU B: 6.504 / SU ML: 0.109 / Cross valid method: FREE R-VALUE / ESU R: 0.048 / ESU R Free: 0.041
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2687	2154	4.984 %
R_work	0.2274	41062	-
all	0.229	-	-
obs	-	43216	98.868 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL PLUS MASK

Displacement parameters

B_iso mean: 28.482 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.426 Å²	0 Å²	0 Å²
2-	-	3.426 Å²	0 Å²
3-	-	-	-6.852 Å²

Refinement step

Cycle: LAST / Resolution: 2→60.05 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4452	0	75	410	4937

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.013	4754
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.015	4275
X-RAY DIFFRACTION	r_angle_refined_deg	1.281	1.641	6478
X-RAY DIFFRACTION	r_angle_other_deg	1.168	1.587	9868
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.543	5	565
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.618	21.557	289
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.281	15	751
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.256	15	39
X-RAY DIFFRACTION	r_chiral_restr	0.06	0.2	574
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	5555
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1147
X-RAY DIFFRACTION	r_nbd_refined	0.184	0.2	1069
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.177	0.2	4207
X-RAY DIFFRACTION	r_nbtor_refined	0.161	0.2	2205
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.074	0.2	2202
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.206	0.2	377
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.167	0.2	2
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.29	0.2	25
X-RAY DIFFRACTION	r_nbd_other	0.303	0.2	79
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.252	0.2	9
X-RAY DIFFRACTION	r_mcbond_it	0.391	1.588	2215
X-RAY DIFFRACTION	r_mcbond_other	0.391	1.588	2216
X-RAY DIFFRACTION	r_mcangle_it	0.611	2.379	2776
X-RAY DIFFRACTION	r_mcangle_other	0.611	2.379	2775
X-RAY DIFFRACTION	r_scbond_it	0.401	1.638	2539
X-RAY DIFFRACTION	r_scbond_other	0.401	1.639	2540
X-RAY DIFFRACTION	r_scangle_it	0.595	2.441	3695
X-RAY DIFFRACTION	r_scangle_other	0.595	2.442	3696
X-RAY DIFFRACTION	r_lrange_it	3.072	30.679	20842
X-RAY DIFFRACTION	r_lrange_other	2.806	30.278	20550
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.058	0.05	9738

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	AAA	X-RAY DIFFRACTION	Local ncs	0.05783	0.0501
1	2	BBB	X-RAY DIFFRACTION	Local ncs	0.05783	0.0501

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
2-2.052	0.318	152	0.24	2971	0.244	3183	0.969	0.983	98.115	0.233
2.052-2.108	0.296	155	0.229	2952	0.233	3117	0.976	0.985	99.6792	0.222
2.108-2.169	0.273	147	0.23	2838	0.232	3019	0.974	0.983	98.8738	0.22
2.169-2.235	0.327	139	0.226	2739	0.231	2960	0.962	0.981	97.2297	0.217
2.235-2.308	0.261	145	0.215	2691	0.217	2848	0.973	0.983	99.5787	0.204
2.308-2.389	0.263	132	0.217	2599	0.219	2752	0.968	0.98	99.2369	0.206
2.389-2.479	0.271	134	0.235	2541	0.237	2678	0.956	0.969	99.888	0.224
2.479-2.579	0.273	124	0.222	2436	0.224	2571	0.959	0.972	99.5721	0.212
2.579-2.693	0.27	120	0.225	2304	0.227	2474	0.957	0.97	97.979	0.212
2.693-2.824	0.244	119	0.224	2244	0.225	2373	0.959	0.966	99.5786	0.212
2.824-2.976	0.263	115	0.242	2139	0.243	2266	0.945	0.95	99.4704	0.233
2.976-3.155	0.262	104	0.232	2004	0.234	2117	0.936	0.953	99.5749	0.224
3.155-3.37	0.269	100	0.232	1895	0.233	2010	0.937	0.951	99.2537	0.225
3.37-3.638	0.296	95	0.224	1749	0.228	1883	0.912	0.955	97.9288	0.22
3.638-3.981	0.266	85	0.218	1633	0.221	1737	0.936	0.953	98.9062	0.217
3.981-4.443	0.238	80	0.215	1485	0.217	1587	0.943	0.956	98.6137	0.215
4.443-5.117	0.244	68	0.221	1298	0.222	1396	0.949	0.954	97.851	0.222
5.117-6.234	0.262	61	0.239	1118	0.24	1210	0.958	0.951	97.438	0.244
6.234-8.679	0.29	50	0.25	889	0.252	953	0.93	0.943	98.5309	0.253
8.679-35.005	0.268	29	0.24	537	0.241	577	0.962	0.948	98.0936	0.257

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	12.0017	-7.5257	-4.3218	10.0029	4.3268	5.7267	-0.3166	-0.4287	0.1514	0.4128	0.3742	-0.242	0.1566	0.2146	-0.0576	0.1844	-0.0015	-0.0223	0.1544	0.0489	0.1547	-54.3313	25.9883	13.0757
2	2.1047	1.0042	2.5147	11.5344	1.6986	3.9632	-0.0032	0.1163	-0.3296	-0.0333	0.2202	-0.0358	0.2356	0.524	-0.217	0.2401	0.0046	-0.0116	0.2086	0.0712	0.2591	-47.258	15.82	3.7763
3	3.4492	-3.2724	1.4329	3.1698	-1.5496	1.1564	0.0208	-0.3734	-0.0605	-0.0245	0.3183	0.1529	0.0014	-0.1067	-0.3391	0.2611	-0.0032	-0.0174	0.1289	0.0392	0.2344	-56.2681	25.0348	8.394
4	12.2288	-11.3824	3.5439	12.151	-6.8781	11.8919	-0.2052	-0.5837	0.6743	0.1763	0.1878	-0.4501	0.4642	-0.5035	0.0174	0.2566	-0.1764	0.0908	0.6043	-0.0811	0.3695	-68.5273	24.4643	9.3454
5	1.8467	-0.0896	-0.8515	2.6167	-0.427	1.3439	-0.0869	-0.3702	-0.111	0.0223	0.1065	0.234	0.1914	-0.1244	-0.0196	0.1159	-0.0173	-0.047	0.1726	0.0414	0.0857	-54.7476	32.2817	2.2397
6	5.9872	4.1721	-1.5131	2.9464	-0.9822	0.5227	0.1483	-0.094	-0.0214	0.2093	-0.1586	0.0075	0.1271	-0.1508	0.0103	0.2791	-0.1467	0.046	0.2855	0.028	0.1156	-61.964	30.424	6.022
7	4.9966	-2.5385	-2.0121	5.9981	2.803	1.494	-0.3335	-0.5425	-0.1282	0.1715	0.4747	-0.4277	0.1772	0.3197	-0.1413	0.2048	0.119	-0.0573	0.1906	0.0473	0.1603	-41.7925	24.6537	2.0449
8	8.0429	-0.3771	-0.1251	1.3664	-0.4109	0.3308	-0.0153	0.157	-0.6696	-0.4182	0.0197	0.0359	0.3565	0.0355	-0.0045	0.3893	0.0344	-0.026	0.0758	-0.0103	0.1649	-48.4476	21.2743	-7.5762
9	10.8869	3.5482	-0.4256	3.175	0.39	0.1636	0.1002	0.1341	0.221	0.2244	-0.0604	0.1192	0.0808	-0.0405	-0.0398	0.2601	-0.02	-0.0311	0.1374	0.0764	0.2671	-58.988	17.2266	0.7412
10	2.6945	1.3633	0.1455	3.5781	-0.0836	1.5688	-0.034	0.2114	-0.1581	-0.0821	0.1141	-0.0249	0.2684	-0.0818	-0.0801	0.1212	0.0154	-0.0351	0.0461	0.0022	0.0794	-56.6691	30.8643	-10.6008
11	5.1055	-4.2626	6.2827	4.7091	-4.2114	8.6899	0.0126	0.2389	-0.0206	-0.1731	0.1128	-0.1646	-0.1375	0.5208	-0.1254	0.0503	-0.0155	0.0336	0.2544	-0.0923	0.2308	-34.7694	37.9805	-11.0653
12	8.0745	-4.4451	0.0463	3.071	1.745	5.2106	0.1883	0.01	0.1641	-0.0807	0.1134	-0.2688	-0.0039	0.3353	-0.3017	0.1081	0.0273	-0.0356	0.1358	-0.0388	0.2929	-34.034	40.9506	-4.0148
13	1.1846	0.0526	0.4307	6.2057	-0.7067	1.7639	0.095	-0.2506	0.0924	0.1267	0.0206	0.107	-0.0003	0.0608	-0.1156	0.0452	-0.0179	-0.022	0.0694	-0.0365	0.0531	-46.461	46.8481	2.2747
14	7.877	0.9087	-1.4245	0.5236	-0.913	1.776	0.1886	-0.4274	-0.0587	-0.0218	-0.1689	-0.0376	-0.0951	0.2904	-0.0198	0.1812	-0.0105	-0.0122	0.0786	0.0269	0.1382	-39.2046	34.3181	3.3578
15	3.9514	-1.4928	2.7465	0.6144	-0.9507	6.7309	0.0961	0.0271	-0.1358	-0.1268	0.0195	-0.0139	0.1118	0.4268	-0.1156	0.2141	-0.0018	0.0646	0.0949	-0.0581	0.1826	-42.2886	30.2929	-12.9004
16	5.9248	-0.3856	7.7107	8.9313	1.712	11.6068	-0.0001	0.4946	0.0135	-0.4034	-0.287	-0.167	0.1428	0.3157	0.2871	0.1904	-0.0158	0.0205	0.1514	-0.0632	0.1702	-55.3213	32.378	-19.4708
17	2.8504	0.5984	0.2966	3.4028	1.2478	2.8455	-0.0829	0.2582	0.0632	-0.3253	0.1044	0.1126	0.1129	0.0717	-0.0215	0.098	0.0118	-0.045	0.0395	0.0031	0.0454	-59.1764	37.5492	-14.4353
18	6.9494	5.9031	-2.8904	6.04	0.282	8.5245	-0.1127	-0.0256	0.1068	-0.2478	0.0362	0.133	-0.3142	0.1138	0.0765	0.161	0.027	-0.0413	0.1227	0.0046	0.1021	-59.4073	43.7932	-20.5355
19	3.6368	0.6556	0.9697	1.6788	1.1172	2.2292	0.07	-0.0891	0.0065	-0.0959	-0.0126	0.1143	-0.0233	-0.0088	-0.0574	0.0528	0.0072	-0.0207	0.0079	0.011	0.0772	-61.6867	41.5062	-6.7818
20	12.5633	3.583	-4.0022	4.9628	-4.6417	4.3852	-0.1382	-0.0756	-0.3798	-0.2254	0.2874	0.2206	0.2099	-0.2484	-0.1492	0.203	-0.0136	-0.0153	0.0909	0.0059	0.2458	-73.3092	30.2331	-4.6851
21	2.1314	5.1321	0.7824	12.9442	0.2528	4.9039	-0.1237	-0.0587	-0.1225	-0.2978	-0.0621	-0.3571	-0.2182	-0.2083	0.1858	0.1308	0.0042	-0.0347	0.2573	0.0134	0.168	-29.1215	15.7401	-37.5653
22	3.8297	-3.6825	-0.9451	6.7829	5.6964	8.0999	0.333	0.2465	-0.0225	-0.3764	-0.0963	-0.1096	-0.5761	-0.1717	-0.2367	0.2841	0.0929	-0.0383	0.3129	0.0156	0.2388	-37.7057	26.8039	-27.9413
23	2.2054	0.0904	-0.0967	1.8967	1.4756	4.0136	-0.0014	0.2343	-0.0093	-0.3943	-0.0779	0.4057	0.0656	-0.3346	0.0793	0.1418	0.0322	-0.1194	0.2751	0.0113	0.1589	-32.7748	11.886	-29.2946
24	2.0499	0.3261	-0.514	3.7646	0.5431	1.4582	-0.0804	0.3285	0.0367	-0.1896	0.1004	0.0483	0.0779	-0.2735	-0.02	0.0872	0.0334	-0.0481	0.1821	0.0098	0.0684	-25.1681	14.9071	-28.4251
25	0.1505	0.9761	-1.0409	6.4804	-6.9398	7.4999	0.0658	0.1194	0.0887	0.5202	0.6235	0.5102	-0.6491	-0.5462	-0.6893	0.3062	-0.051	0.1366	0.4313	-0.1396	0.5038	-26.5546	33.2998	-25.8488
26	1.5128	0.322	0.5949	3.2854	-0.0206	0.9067	-0.0952	0.2056	0.0732	-0.1517	0.0575	0.4079	-0.0919	-0.3232	0.0377	0.046	0.033	-0.0357	0.2765	-0.0196	0.179	-35.3395	17.4288	-20.5283
27	6.6212	0.6137	-1.2039	2.0768	0.0988	1.3801	0.1118	0.0016	0.1435	0.1262	-0.0443	0.2597	-0.0623	-0.3553	-0.0675	0.0514	0.0464	-0.0226	0.1347	-0.0187	0.0814	-30.1279	14.8718	-13.4951
28	6.2174	2.4063	-1.9733	2.0893	-0.3701	0.7605	-0.1352	0.1553	-0.1847	-0.1282	0.0159	0.0918	0.0186	-0.058	0.1193	0.0334	0.0222	-0.0424	0.1454	0.0039	0.0976	-26.3022	9.6798	-15.0043
29	3.351	5.1285	-2.9336	9.9383	-6.289	4.1363	-0.0373	-0.1321	-0.0468	0.2078	-0.0441	-0.1484	-0.2328	0.017	0.0814	0.1582	-0.0066	0.0144	0.1182	-0.062	0.1359	-11.5105	23.7492	-8.4857
30	4.635	0.7875	3.0196	3.7833	1.479	6.8776	0.0641	0.0033	0.396	-0.2031	-0.1098	-0.3222	-0.4114	0.2224	0.0457	0.2564	0.0234	0.0384	0.0608	0.0118	0.2088	-11.3647	34.1721	-18.1094
31	2.8559	-0.8483	-1.5458	1.5104	0.7054	5.2696	-0.0281	-0.04	-0.0041	-0.125	-0.076	0.0024	-0.215	-0.1797	0.1041	0.034	0.0049	-0.0026	0.0408	0.0169	0.0689	-6.8044	17.932	-23.7578
32	6.3901	-6.3851	0.3818	6.4069	-0.4011	0.0884	0.1788	0.1694	0.2065	-0.1939	-0.1368	-0.1476	-0.0653	-0.0222	-0.042	0.1601	0.0167	-0.0114	0.1216	0.0661	0.1406	-11.6625	21.268	-29.8292
33	0.7106	-0.5913	0.9937	0.7212	-0.6197	1.617	-0.163	0.0335	0.1689	0.1042	-0.0508	-0.1501	-0.4022	-0.0482	0.2138	0.2664	0.1207	0.0266	0.0851	0.0207	0.2607	-19.8099	31.4142	-20.0041
34	0.9057	-1.7707	-0.151	5.8746	-1.7347	3.8038	0.1467	-0.1061	0.1562	0.2178	0.3424	0.4157	-0.5145	-0.0067	-0.4891	0.1807	0.0737	0.1291	0.1203	-0.0164	0.2772	-22.737	23.7537	-7.1842
35	5.6695	1.3645	1.4503	4.777	-1.7577	5.6073	0.0786	-0.1172	0.2429	0.2648	-0.0886	0.0003	-0.167	-0.3902	0.01	0.0817	0.0537	0.0142	0.1321	-0.0188	0.0891	-29.3317	12.689	-4.0188
36	3.6304	-0.9399	-2.0267	1.9135	-0.2057	2.4387	-0.0182	-0.1863	-0.1712	0.0166	-0.086	-0.1054	-0.0709	-0.0808	0.1042	0.0381	0.0248	-0.0164	0.0815	0.0308	0.0378	-18.471	7.4745	-11.666
37	4.81	2.5827	-3.8403	4.979	-3.179	6.8159	-0.0032	-0.1242	-0.1773	-0.0336	-0.1525	-0.122	0.1909	0.1537	0.1556	0.0914	0.0367	-0.0387	0.0859	-0.0113	0.0977	-13.7625	7.1047	-3.9727
38	8.0883	-0.6666	-3.5953	2.8033	1.5156	2.7209	0.1876	-0.2848	0.1947	0.4573	0.0051	-0.0672	-0.0433	0.0392	-0.1926	0.1392	0.0236	0.0116	0.1243	0.03	0.0619	-20.8702	3.4625	-5.7351
39	1.7801	0.582	0.5635	1.0208	0.3728	0.28	0.0101	-0.1141	-0.3991	-0.2605	0.0907	-0.2092	-0.0837	-0.0708	-0.1008	0.0935	-0.0116	0.0079	0.0911	-0.0252	0.1202	-15.3229	6.575	-22.9766
40	1.1694	-1.1261	2.4777	6.4477	-1.4018	5.4837	0.1536	-0.1295	-0.2226	0.0303	0.1821	0.5543	0.4162	-0.3458	-0.3357	0.1359	-0.0521	0.0059	0.2494	-0.0736	0.2329	-30.6184	-2.0092	-20.1934

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Selection details
1	X-RAY DIFFRACTION	1	ALL	{ AAA\|3-8 }
2	X-RAY DIFFRACTION	2	ALL	{ AAA\|9-16 }
3	X-RAY DIFFRACTION	3	ALL	{ AAA\|17-21 }
4	X-RAY DIFFRACTION	4	ALL	{ AAA\|22-26 }
5	X-RAY DIFFRACTION	5	ALL	{ AAA\|27-46 }
6	X-RAY DIFFRACTION	6	ALL	{ AAA\|47-60 }
7	X-RAY DIFFRACTION	7	ALL	{ AAA\|61-73 }
8	X-RAY DIFFRACTION	8	ALL	{ AAA\|74-83 }
9	X-RAY DIFFRACTION	9	ALL	{ AAA\|84-93 }
10	X-RAY DIFFRACTION	10	ALL	{ AAA\|94-135 }
11	X-RAY DIFFRACTION	11	ALL	{ AAA\|136-147 }
12	X-RAY DIFFRACTION	12	ALL	{ AAA\|148-156 }
13	X-RAY DIFFRACTION	13	ALL	{ AAA\|157-174 }
14	X-RAY DIFFRACTION	14	ALL	{ AAA\|175-184 }
15	X-RAY DIFFRACTION	15	ALL	{ AAA\|185-201 }
16	X-RAY DIFFRACTION	16	ALL	{ AAA\|202-207 }
17	X-RAY DIFFRACTION	17	ALL	{ AAA\|208-227 }
18	X-RAY DIFFRACTION	18	ALL	{ AAA\|228-235 }
19	X-RAY DIFFRACTION	19	ALL	{ AAA\|236-267 }
20	X-RAY DIFFRACTION	20	ALL	{ AAA\|268-275 }
21	X-RAY DIFFRACTION	21	ALL	{ BBB\|3-7 }
22	X-RAY DIFFRACTION	22	ALL	{ BBB\|8-14 }
23	X-RAY DIFFRACTION	23	ALL	{ BBB\|15-33 }
24	X-RAY DIFFRACTION	24	ALL	{ BBB\|34-66 }
25	X-RAY DIFFRACTION	25	ALL	{ BBB\|67-73 }
26	X-RAY DIFFRACTION	26	ALL	{ BBB\|74-98 }
27	X-RAY DIFFRACTION	27	ALL	{ BBB\|99-117 }
28	X-RAY DIFFRACTION	28	ALL	{ BBB\|118-128 }
29	X-RAY DIFFRACTION	29	ALL	{ BBB\|129-142 }
30	X-RAY DIFFRACTION	30	ALL	{ BBB\|143-153 }
31	X-RAY DIFFRACTION	31	ALL	{ BBB\|154-168 }
32	X-RAY DIFFRACTION	32	ALL	{ BBB\|169-179 }
33	X-RAY DIFFRACTION	33	ALL	{ BBB\|180-190 }
34	X-RAY DIFFRACTION	34	ALL	{ BBB\|191-202 }
35	X-RAY DIFFRACTION	35	ALL	{ BBB\|203-211 }
36	X-RAY DIFFRACTION	36	ALL	{ BBB\|212-225 }
37	X-RAY DIFFRACTION	37	ALL	{ BBB\|226-235 }
38	X-RAY DIFFRACTION	38	ALL	{ BBB\|236-245 }
39	X-RAY DIFFRACTION	39	ALL	{ BBB\|246-265 }
40	X-RAY DIFFRACTION	40	ALL	{ BBB\|266-275 }

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