PDB-5urq: Crystal Structure of the Catalytic Domain of the Inosine Monophos...

ID or keywords:

Entry

Database: PDB / ID: 5urq

Title

Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor p176

Components

Inosine-5'-monophosphate dehydrogenase

Keywords

OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / IMPDH / TIM barrel / delta CBS / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

Function / homology

Function and homology information

IMP dehydrogenase activity / IMP dehydrogenase / purine nucleotide biosynthetic process
Similarity search - Function

Biological species

Campylobacter jejuni subsp. jejuni (Campylobacter)

Campylobacter jejuni subsp. jejuni CG8486 (Campylobacter)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Kim, Y. / Maltseva, N. / Makowska-Grzyska, M. / Gu, M. / Gollapalli, D. / Hedstrom, L. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor p176
Authors: Kim, Y. / Maltseva, N. / Makowska-Grzyska, M. / Gu, M. / Gollapalli, D. / Hedstrom, L. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	Feb 12, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 1, 2017	Provider: repository / Type: Initial release
Revision 1.1	Sep 20, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Jan 1, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Oct 4, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _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 / _struct_conn.ptnr2_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5urq.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb5urq.ent.gz	894.2 KB	Display	PDB format
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Validation report

Summary document	5urq_validation.pdf.gz	4.9 MB	Display	wwPDB validaton report
Full document	5urq_full_validation.pdf.gz	5.1 MB	Display
Data in XML	5urq_validation.xml.gz	99.9 KB	Display
Data in CIF	5urq_validation.cif.gz	131.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ur/5urq ftp://data.pdbj.org/pub/pdb/validation_reports/ur/5urq	HTTPS FTP

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Related structure data

Related structure data	4r7jS 4mz1 4mz8 5uqf 5uqg 5uqh S: Starting model for refinement
Similar structure data	5uqf-3 5uqh-1 5uqg-1 4mz1-1 4mz1-2 5uqh-2 5uqg-2 4r7j-1 5uqf-1 4mz8-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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	#140 - Aug 2011 Rhomboid Protease GlpG similarity (4)

Deposited unit

A: Inosine-5'-monophosphate dehydrogenase

B: Inosine-5'-monophosphate dehydrogenase

C: Inosine-5'-monophosphate dehydrogenase

D: Inosine-5'-monophosphate dehydrogenase

E: Inosine-5'-monophosphate dehydrogenase

F: Inosine-5'-monophosphate dehydrogenase

H: Inosine-5'-monophosphate dehydrogenase

G: Inosine-5'-monophosphate dehydrogenase

hetero molecules

355 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Inosine-5'-monophosphate dehydrogenase

B: Inosine-5'-monophosphate dehydrogenase

C: Inosine-5'-monophosphate dehydrogenase

D: Inosine-5'-monophosphate dehydrogenase

hetero molecules

defined by author&software
178 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Inosine-5'-monophosphate dehydrogenase

F: Inosine-5'-monophosphate dehydrogenase

H: Inosine-5'-monophosphate dehydrogenase

G: Inosine-5'-monophosphate dehydrogenase

hetero molecules

defined by author&software
178 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	98.487, 141.793, 121.640
Angle α, β, γ (deg.)	90.00, 94.47, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Inosine-5'-monophosphate dehydrogenase / IMPDH Mass: 43524.820 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Campylobacter jejuni subsp. jejuni (Campylobacter), (gene. exp.) Campylobacter jejuni subsp. jejuni CG8486 (Campylobacter) Gene: guaB, CJ14980A_1064, guaB, Cj8486_1016 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) magic References: UniProt: A0A1B3XFT6, UniProt: A5KFK9, IMP dehydrogenase
#2: Chemical	ChemComp-IMP / INOSINIC ACID Mass: 348.206 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₃N₄O₈P
#3: Chemical	ChemComp-8L7 / N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-alpha-D-ribofuranosylamine Mass: 475.965 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₄H₃₀ClN₃O₅
#4: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 17 / Source method: isolated from a natural source / Formula: H₂O

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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: 49.42 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5 / Details: 10 % (v/v) 2-propanol, 0.1 M Tris pH 8.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97932 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 6, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97932 Å / Relative weight: 1
Reflection	Resolution: 2.7→50 Å / Num. obs: 91374 / % possible obs: 98.9 % / Redundancy: 3.3 % / R_sym value: 0.115 / Net I/σ(I): 10.8
Reflection shell	Resolution: 2.7→2.75 Å / Redundancy: 2.7 % / Mean I/σ(I) obs: 1.3 / Num. unique obs: 4135 / R_sym value: 0.736 / % possible all: 89.7

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Processing

Software

Name	Version	Classification
PHENIX	(1.11.1_2575: ???)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4R7J

4r7j

Resolution: 2.7→40.795 Å / SU ML: 0.37 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 26

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2348	4505	4.94 %	random
R_work	0.1801	-	-	-
obs	0.1827	91192	97.8 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 64.2 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→40.795 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21152	0	456	17	21625

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	21904
X-RAY DIFFRACTION	f_angle_d	1.101	29584
X-RAY DIFFRACTION	f_dihedral_angle_d	17.331	13224
X-RAY DIFFRACTION	f_chiral_restr	0.108	3462
X-RAY DIFFRACTION	f_plane_restr	0.006	3738

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.6816-2.7121	0.3731	103	0.307	1820	X-RAY DIFFRACTION	62
2.7121-2.744	0.3263	125	0.302	2720	X-RAY DIFFRACTION	92
2.744-2.7774	0.3415	131	0.2872	2774	X-RAY DIFFRACTION	94
2.7774-2.8126	0.3716	175	0.271	2853	X-RAY DIFFRACTION	98
2.8126-2.8496	0.3262	166	0.2636	2894	X-RAY DIFFRACTION	99
2.8496-2.8886	0.3571	156	0.2629	2946	X-RAY DIFFRACTION	100
2.8886-2.9299	0.317	154	0.2487	2920	X-RAY DIFFRACTION	100
2.9299-2.9736	0.3173	148	0.2668	2966	X-RAY DIFFRACTION	100
2.9736-3.02	0.303	144	0.2595	2915	X-RAY DIFFRACTION	100
3.02-3.0695	0.3694	151	0.2624	2976	X-RAY DIFFRACTION	100
3.0695-3.1224	0.3175	153	0.2584	2940	X-RAY DIFFRACTION	100
3.1224-3.1792	0.3196	185	0.2418	2893	X-RAY DIFFRACTION	100
3.1792-3.2403	0.3202	153	0.2394	2933	X-RAY DIFFRACTION	100
3.2403-3.3064	0.2852	148	0.2227	2968	X-RAY DIFFRACTION	100
3.3064-3.3783	0.258	150	0.2094	2964	X-RAY DIFFRACTION	100
3.3783-3.4568	0.252	157	0.1989	2917	X-RAY DIFFRACTION	100
3.4568-3.5432	0.2512	130	0.1959	2951	X-RAY DIFFRACTION	100
3.5432-3.639	0.2121	121	0.1831	2987	X-RAY DIFFRACTION	100
3.639-3.746	0.2379	134	0.1858	2963	X-RAY DIFFRACTION	100
3.746-3.8668	0.234	130	0.1749	2963	X-RAY DIFFRACTION	100
3.8668-4.0049	0.2139	176	0.1621	2915	X-RAY DIFFRACTION	100
4.0049-4.1651	0.2205	174	0.1476	2940	X-RAY DIFFRACTION	100
4.1651-4.3544	0.188	146	0.145	2939	X-RAY DIFFRACTION	100
4.3544-4.5837	0.1962	141	0.1383	2964	X-RAY DIFFRACTION	100
4.5837-4.8705	0.1755	150	0.1288	2952	X-RAY DIFFRACTION	99
4.8705-5.2458	0.203	181	0.1351	2922	X-RAY DIFFRACTION	99
5.2458-5.7724	0.2144	167	0.1509	2947	X-RAY DIFFRACTION	99
5.7724-6.6047	0.1843	164	0.1562	2916	X-RAY DIFFRACTION	99
6.6047-8.3096	0.2009	142	0.1406	2973	X-RAY DIFFRACTION	99
8.3096-40.7999	0.1853	150	0.1557	2956	X-RAY DIFFRACTION	97

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	1.933	-0.2446	0.1536	2.1734	-0.0163	1.3497	-0.0042	-0.0747	-0.0186	0.1549	0.0843	0.0662	0.1835	-0.0374	-0.0861	0.3929	0.0429	-0.0305	0.2816	-0.0177	0.384	37.9502	1.2906	1.8864
2	7.1108	-0.9282	1.3282	5.9334	-0.1773	2.0367	0.1888	0.0196	-0.5724	0.3023	0.0419	0.0984	0.6464	-0.1297	-0.173	0.6189	-0.0263	-0.0347	0.3316	0.0759	0.5282	28.0227	-14.3065	6.5409
3	1.5493	-0.1396	-0.7045	1.4649	0.2756	1.3449	0.0302	-0.0286	0.0098	0.1704	0.0204	0.0745	0.0704	-0.0413	-0.0479	0.4095	0.0141	-0.0354	0.3029	-0.0129	0.4253	30.3397	3.6163	1.844
4	1.9001	-0.8748	-0.5441	1.8909	-0.502	3.0862	-0.0089	0.3084	-0.1111	0.1414	0.0383	-0.0397	-0.1244	-0.0941	-0.0596	0.4164	-0.0559	-0.0787	0.3238	-0.0639	0.5603	46.968	11.0444	-8.1672
5	2.1759	2.8768	-1.4871	7.2442	-5.4218	5.388	0.0087	0.0296	0.0777	0.2562	0.3214	0.217	-0.1547	-0.1478	-0.3303	0.4544	0.0217	-0.0523	0.3498	-0.0367	0.4885	52.616	32.1656	-9.5515
6	0.8448	-0.7227	-0.0087	3.6466	0.1189	0.7945	0.028	0.202	-0.1121	-0.1785	0.0613	-0.645	0.0035	0.4252	-0.0731	0.3693	-0.0286	0.0737	0.5973	-0.1548	0.7625	72.0619	14.779	-26.4367
7	3.7049	-0.2794	-3.2379	1.1396	0.6889	3.0673	-0.1793	0.0761	-0.2049	0.1418	0.1443	-0.602	0.2589	0.3511	0.0547	0.35	0.0322	-0.1225	0.507	-0.0777	0.7007	71.7802	8.287	-10.1548
8	0.7914	-0.176	0.0386	2.3159	-0.4181	1.3929	-0.0457	-0.063	-0.1193	0.1306	0.0753	-0.2892	-0.1016	0.2578	-0.0307	0.3363	-0.0289	-0.0528	0.4116	-0.1008	0.5452	62.4426	19.5516	-11.2066
9	0.6098	-0.6925	0.1638	3.1254	0.1249	0.9523	-0.0465	0.1531	-0.0337	-0.3976	0.1736	0.0136	0.0764	0.0686	-0.0998	0.4317	-0.0565	-0.0083	0.4513	-0.065	0.3732	54.4424	14.7215	-29.2267
10	2.5815	-0.4037	1.0949	1.798	-1.5748	2.0799	0.0048	0.2558	-0.2819	-0.2906	0.1428	0.2948	-0.0582	-0.0368	-0.225	0.6789	-0.0013	-0.0072	0.573	-0.1403	0.7009	50.6756	34.1243	-21.8082
11	9.4421	-2.1812	0.1425	3.4399	1.1901	2.995	-0.0145	-0.1021	-0.2976	0.3861	-0.0317	0.2574	0.1282	0.217	0.0325	0.5664	-0.0165	-0.0307	0.4002	0.0117	0.3352	35.4081	44.1785	-8.6588
12	1.8358	0.1374	-0.2663	2.053	0.6233	1.0521	-0.0605	0.3605	0.0696	-0.6444	0.0753	0.1289	-0.2511	0.0579	-0.0334	0.7706	0.0064	-0.1027	0.5335	0.0858	0.4446	36.5555	57.0223	-34.0197
13	2.8321	1.8695	-2.4465	3.8957	-0.5002	2.5656	-0.1054	0.3323	1.5003	-0.489	0.2306	0.6246	-0.5099	-0.3192	-0.1088	0.8717	0.0464	-0.1782	0.5511	0.1284	0.7633	30.341	66.6207	-36.3936
14	1.8753	0.5591	-0.0801	1.6816	-0.3221	0.8061	-0.0815	0.0288	0.2515	-0.0753	0.1791	-0.0014	-0.2343	0.0211	-0.0978	0.5349	-0.0181	-0.0315	0.3496	-0.0308	0.3853	48.0366	53.4403	-24.1271
15	1.2823	-0.3742	-0.1804	2.648	1.0463	1.8428	-0.0803	0.3122	-0.0644	-0.3956	0.0765	0.2719	-0.0771	-0.0713	0.0078	0.5291	-0.0346	-0.0922	0.4523	0.0467	0.4698	33.7092	42.8193	-33.4925
16	5.9149	1.864	1.2163	5.9099	2.7773	2.5938	0.0163	0.1429	-0.3354	-0.6067	-0.2789	0.8273	0.2629	-0.5426	0.2719	0.6852	0.0311	-0.0256	0.5222	0.0033	0.4989	25.6536	42.2898	-14.6151
17	7.6668	5.6999	-5.257	8.0988	-5.0825	6.3457	-0.2516	0.2144	-0.0278	-0.0576	0.3007	0.0829	0.2245	-0.0946	-0.0763	0.4193	0.0454	-0.0279	0.349	-0.0355	0.3319	25.2059	27.6359	3.6417
18	1.7852	-1.0468	0.0781	2.0419	-0.7378	2.5642	0.0089	0.2163	-0.0137	-0.0369	-0.0918	0.837	-0.0297	-0.612	0.0414	0.4358	0.0527	-0.0089	0.6668	-0.0775	1.0916	-3.388	34.3045	-4.0132
19	5.5222	1.1497	-2.0599	2.2662	-0.916	2.4171	-0.1604	0.157	-0.7555	0.1897	-0.1025	0.3517	-0.3783	-0.5778	0.2568	0.4714	0.1572	0.0022	0.4492	-0.0172	0.9122	5.3291	50.0363	-2.9106
20	1.2935	0.0072	-0.7943	2.4535	-0.7621	2.4496	-0.1277	-0.109	-0.1761	0.2186	0.0834	0.4719	0.0337	-0.2527	0.0673	0.3256	0.0481	-0.0084	0.3581	-0.0205	0.5618	15.4114	39.9168	-0.8928
21	1.4632	0.7863	0.0053	2.1394	0.7948	2.3958	-0.1673	0.433	-0.1314	-0.4072	0.0404	0.3642	0.2396	-0.3524	0.1183	0.4669	0.0074	-0.1333	0.6198	-0.0325	0.8277	8.4291	29.7115	-18.9628
22	3.182	-0.4608	3.1053	3.1155	-2.9369	7.0212	0.3098	-0.0826	0.1539	-0.084	-0.3698	0.3117	0.4519	-0.2188	0.1024	0.3547	0.0277	0.0557	0.42	-0.0625	0.6618	9.8757	18.639	0.3621
23	4.06	-0.5842	-2.1707	3.0362	0.9945	4.3506	-0.0335	0.4963	0.034	-0.1772	-0.0655	0.0643	0.4381	-0.2198	0.0858	0.58	0.0352	-0.0045	0.5027	-0.0123	0.6687	22.203	18.9782	-1.4942
24	1.3713	0.0172	0.1839	1.4627	0.0131	1.7259	-0.0952	0.1534	-0.2714	-0.0463	0.0785	-0.4487	0.1224	0.2567	0.0167	0.3337	-0.0159	0.0721	0.4535	-0.0817	0.6878	45.1413	-27.3968	-42.0478
25	2.5276	0.9185	0.6367	5.9129	-2.722	3.1706	0.0053	-0.3362	-0.0069	0.1888	-0.0703	-0.6403	0.0585	0.4133	0.1291	0.3939	0.0727	-0.0062	0.7133	0.0537	0.9425	62.0571	-26.0714	-35.3878
26	0.9182	0.533	0.0051	1.6382	-0.3431	1.2653	-0.1178	0.2931	-0.3649	-0.2204	0.1306	-0.3865	0.1724	0.2883	-0.0226	0.3785	-0.0371	0.0716	0.5959	-0.1471	0.6716	51.258	-22.8786	-51.6128
27	1.0465	-2.2418	-0.3142	6.8316	1.1324	6.9278	-0.1158	-0.0967	0.1312	-0.0412	-0.1885	-0.3308	-0.0528	0.4239	0.3489	0.303	-0.0621	-0.1177	0.475	-0.0866	0.5281	47.2107	-8.9687	-32.2409
28	1.073	-0.377	0.2982	3.2417	0.0677	3.1692	0.0846	0.089	-0.2565	0.5985	-0.2132	0.2998	0.0411	0.0599	0.1384	0.1912	-0.0295	0.0141	0.4115	-0.0733	0.4376	41.912	-20.4245	-35.5867
29	2.063	-0.9957	-1.2238	1.8532	0.0799	0.9828	0.0362	-0.1398	0.4513	0.2341	0.0493	-0.0862	0.0628	-0.088	-0.1176	0.5629	-0.1015	-0.0714	0.7373	-0.1269	0.8609	28.5292	-28.0244	-40.3682
30	1.5763	0.3208	0.0729	0.6153	0.1225	1.0205	-0.0593	0.0241	-0.3622	-0.0897	0.081	0.2975	0.2043	-0.3268	-0.046	0.401	-0.0697	-0.0226	0.5283	-0.0195	0.7597	5.651	-34.0006	-33.8992
31	3.5762	-0.0907	-1.5399	1.2923	0.2865	2.0829	-0.0995	-0.1571	-0.5716	0.0375	0.0557	0.2707	0.3002	-0.2607	0.0632	0.4916	-0.1369	0.0241	0.5467	0.063	0.8758	8.3715	-45.7628	-27.0787
32	3.1909	0.208	-0.0707	1.1031	0.175	1.3014	-0.0965	0.2995	-0.5765	-0.1129	0.0886	0.0148	0.2671	-0.0695	0.0068	0.3914	-0.1174	-0.004	0.4906	-0.0839	0.6727	13.2809	-36.7168	-40.6227
33	1.4698	0.0462	-0.712	0.7819	1.1585	2.3761	-0.1348	-0.4799	0.1183	0.0502	0.0454	0.2313	0.0115	-0.0904	0.0862	0.3714	-0.0748	0.0303	0.4404	0.0457	0.5964	11.0029	-23.2112	-26.5739
34	1.9353	0.6387	0.9959	4.3746	1.0346	0.6787	0.3479	-0.2074	0.1757	0.3603	-0.6455	0.3395	-0.3127	-0.3548	0.3044	0.7716	-0.1371	0.0062	0.8766	-0.0407	0.608	3.8113	-18.6203	-45.6629
35	6.8312	-1.8834	2.1836	2.7456	0.601	4.17	0.2756	0.1886	-0.0585	-0.297	-0.115	-0.0339	0.2728	-0.2336	-0.1611	0.4738	-0.1081	0.0147	0.559	0.018	0.4281	32.878	-10.9369	-63.7792
36	1.3556	0.0293	-0.2625	2.581	-0.2293	1.3615	-0.0228	0.3738	0.4617	-0.1321	0.0545	-0.1809	-0.189	-0.0344	-0.0269	0.451	-0.1019	-0.0012	0.696	0.1513	0.6812	40.4271	13.7803	-64.5908
37	4.9488	-2.5471	-0.3821	7.6977	-2.4054	3.7012	-0.0191	0.7873	0.635	-0.0392	0.0571	-0.0306	-0.6395	0.1491	0.0023	0.6547	-0.1715	-0.0359	0.7462	0.1851	0.8065	39.642	23.8612	-69.1599
38	8.0703	4.0454	1.8491	2.3396	1.7738	2.7099	-0.3074	0.7338	0.8587	-0.3662	0.1568	0.1644	-0.426	-0.2305	0.1644	0.6289	-0.0816	-0.1615	0.9984	0.3282	0.6513	26.2476	16.0932	-76.5264
39	3.508	0.202	0.762	1.7318	-0.2156	0.6787	-0.037	0.6901	0.1265	-0.3856	0.0388	0.0512	-0.0382	-0.1689	0.0148	0.4605	-0.0503	-0.0122	0.6988	0.0721	0.4973	29.5972	4.3408	-69.5418
40	6.6439	0.9318	4.5248	6.444	1.1408	8.3616	-0.0913	-0.0737	0.2244	0.0988	-0.0008	-0.1636	-0.243	-0.2426	0.1001	0.4083	-0.0447	0.0164	0.4449	0.0117	0.4595	27.799	16.5573	-49.1988
41	3.382	-2.445	-0.5234	5.7829	2.6037	3.591	-0.3574	0.3941	0.6344	0.0365	0.747	-0.5484	-0.2375	0.413	-0.4219	0.3973	-0.0429	-0.0395	0.6809	0.0676	0.484	46.6855	1.7356	-57.3139
42	2.0662	0.409	0.3882	1.1392	0.6341	5.3219	-0.0809	0.241	-0.2561	-0.1226	0.1562	-0.255	0.0952	0.1609	-0.051	0.4893	-0.06	-0.014	0.5484	-0.092	0.7124	39.2845	-7.6256	-54.432
43	1.6929	0.4087	0.105	8.6903	-3.5306	3.3871	-0.0289	0.6942	0.0458	-0.4226	-0.1181	0.4044	0.1437	0.3433	0.1637	0.4468	-0.047	-0.0263	0.8013	-0.0058	0.3331	11.4876	-6.9355	-64.6291
44	2.6103	0.0607	-0.7342	1.5642	-0.7067	2.3808	0.0655	0.3598	0.5086	0.027	0.0634	0.3849	-0.2857	-0.3334	-0.1628	0.4054	0.0509	-0.0641	0.8113	0.0999	0.7835	-13.1805	5.855	-55.3376
45	1.328	0.2444	-0.829	1.4132	-0.4596	0.995	0.0343	0.5327	0.1099	-0.2177	0.0458	0.3178	0.0857	-0.4211	-0.0708	0.4061	-0.1078	-0.1341	0.8186	0.0032	0.5664	-8.3721	-9.6916	-58.0388
46	1.0993	0.7157	0.1762	2.5213	-0.3845	3.7896	-0.1212	-0.0256	0.3089	0.2351	-0.1004	0.1395	-0.3935	-0.0013	0.1916	0.2886	-0.0168	-0.1176	0.5581	0.0014	0.6415	0.0535	3.6862	-44.5968
47	0.1892	-0.3231	-0.2582	1.9732	-0.7012	1.552	-0.2146	-0.2576	0.3469	0.0126	0.2568	-0.3072	-0.2879	0.0972	-0.0813	0.5082	-0.0869	-0.0018	0.9318	-0.0714	0.8423	14.7481	1.7881	-60.0835

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 0 through 74 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 75 through 235 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 236 through 441 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 442 through 482 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid -1 through 23 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 24 through 235 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 236 through 263 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 264 through 356 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 357 through 441 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 442 through 481 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 0 through 23 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 24 through 86 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 87 through 218 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 219 through 349 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 350 through 441 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 442 through 480 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 0 through 25 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 26 through 235 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 236 through 263 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 264 through 349 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 350 through 422 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 423 through 441 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 442 through 482 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 0 through 74 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 75 through 226 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 227 through 356 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 357 through 395 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 396 through 441 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 442 through 481 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 0 through 86 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 87 through 263 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 264 through 361 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 362 through 441 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 442 through 481 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 0 through 23 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 24 through 74 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 75 through 234 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 235 through 261 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 262 through 360 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 361 through 422 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 423 through 441 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 442 through 482 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 0 through 25 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 26 through 226 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 227 through 356 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 357 through 441 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 442 through 481 )

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