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

ID or keywords:

Entry

Database: PDB / ID: 5uqg

Title

Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor p200

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: 2.03 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 p200
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 8, 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	5uqg.cif.gz	1 MB	Display	PDBx/mmCIF format
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PDBx/mmJSON format	5uqg.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uq/5uqg ftp://data.pdbj.org/pub/pdb/validation_reports/uq/5uqg	HTTPS FTP

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Related structure data

Related structure data	4r7jS 4mz1 4mz8 5upu 5upv 5upx 5upy 5uqf 5uqh 5uqr 5uqs 5urq S: Starting model for refinement
Similar structure data	4r7j-1 4mz8-1 5uqh-1 5uqh-2 4mz1-1 5urq-1 4mz8-2 4mz1-2 5uqf-3 6mgr-d 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
Other databases	TargetTrack: CSGID-IDP90781

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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

G: Inosine-5'-monophosphate dehydrogenase

H: Inosine-5'-monophosphate dehydrogenase

hetero molecules

354 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

D: Inosine-5'-monophosphate dehydrogenase

H: Inosine-5'-monophosphate dehydrogenase

hetero molecules

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

2

C: Inosine-5'-monophosphate dehydrogenase

E: Inosine-5'-monophosphate dehydrogenase

F: Inosine-5'-monophosphate dehydrogenase

G: Inosine-5'-monophosphate dehydrogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	95.887, 137.963, 116.548
Angle α, β, γ (deg.)	90.00, 95.99, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Inosine-5'-monophosphate dehydrogenase / IMPDH Mass: 43524.820 Da / Num. of mol.: 8 Mutation: the CBS domain (residues 92-195) is replaced with glycine. 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

#1: Protein

Inosine-5'-monophosphate dehydrogenase / IMPDH

Mass: 43524.820 Da / Num. of mol.: 8
Mutation: the CBS domain (residues 92-195) is replaced with glycine.
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

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Non-polymers , 5 types, 795 molecules

#2: Chemical	ChemComp-IMP / INOSINIC ACID / Inosinic acid Mass: 348.206 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₃N₄O₈P
#3: Chemical	ChemComp-8L4 / 3-(2-{[(4-chlorophenyl)carbamoyl]amino}propan-2-yl)-N-hydroxybenzene-1-carboximidamide Mass: 346.811 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₇H₁₉ClN₄O₂
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 769 / 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: 2.2 Å³/Da / Density % sol: 44.14 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 5 % (w/v) 2-propanol, 0.1 M HEPES pH 7.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97934 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 26, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97934 Å / Relative weight: 1
Reflection	Resolution: 2.03→50 Å / Num. obs: 194228 / % possible obs: 99.6 % / Redundancy: 3.7 % / R_sym value: 0.119 / Net I/σ(I): 11.6
Reflection shell	Resolution: 2.03→2.07 Å / Redundancy: 3.2 % / Mean I/σ(I) obs: 1.62 / Num. unique obs: 9561 / CC_1/2: 0.558 / R_sym value: 0.772 / % possible all: 98.9

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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: 2.03→35.905 Å / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 19.94

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2034	9631	4.96 %	random
R_work	0.1659	-	-	-
obs	0.1678	194122	99.19 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 30.6 Å²

Refinement step

Cycle: LAST / Resolution: 2.03→35.905 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21174	0	392	769	22335

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	21917
X-RAY DIFFRACTION	f_angle_d	1.152	29577
X-RAY DIFFRACTION	f_dihedral_angle_d	17.371	8134
X-RAY DIFFRACTION	f_chiral_restr	0.107	3444
X-RAY DIFFRACTION	f_plane_restr	0.008	3751

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 (%)
2.0242-2.0472	0.2923	286	0.2433	5321	X-RAY DIFFRACTION	86
2.0472-2.0713	0.2877	297	0.235	6139	X-RAY DIFFRACTION	99
2.0713-2.0966	0.2705	288	0.2158	6121	X-RAY DIFFRACTION	99
2.0966-2.1231	0.2565	327	0.2045	6165	X-RAY DIFFRACTION	99
2.1231-2.151	0.2563	354	0.2021	6078	X-RAY DIFFRACTION	99
2.151-2.1805	0.2608	313	0.1933	6175	X-RAY DIFFRACTION	99
2.1805-2.2116	0.2372	336	0.1901	6106	X-RAY DIFFRACTION	99
2.2116-2.2447	0.2468	302	0.1871	6127	X-RAY DIFFRACTION	100
2.2447-2.2797	0.2212	307	0.1821	6199	X-RAY DIFFRACTION	99
2.2797-2.3171	0.2407	312	0.1799	6170	X-RAY DIFFRACTION	100
2.3171-2.357	0.233	341	0.1761	6127	X-RAY DIFFRACTION	100
2.357-2.3999	0.2249	316	0.179	6203	X-RAY DIFFRACTION	100
2.3999-2.446	0.2363	305	0.1781	6159	X-RAY DIFFRACTION	100
2.446-2.496	0.2182	370	0.167	6085	X-RAY DIFFRACTION	100
2.496-2.5502	0.2185	317	0.1715	6205	X-RAY DIFFRACTION	100
2.5502-2.6095	0.2114	300	0.1688	6204	X-RAY DIFFRACTION	100
2.6095-2.6748	0.2047	335	0.1714	6137	X-RAY DIFFRACTION	100
2.6748-2.7471	0.2439	317	0.178	6200	X-RAY DIFFRACTION	100
2.7471-2.8279	0.2125	326	0.1723	6201	X-RAY DIFFRACTION	100
2.8279-2.9191	0.2108	319	0.1749	6205	X-RAY DIFFRACTION	100
2.9191-3.0234	0.2274	345	0.1829	6117	X-RAY DIFFRACTION	100
3.0234-3.1444	0.2152	325	0.1786	6216	X-RAY DIFFRACTION	100
3.1444-3.2874	0.2089	299	0.1716	6228	X-RAY DIFFRACTION	100
3.2874-3.4606	0.2024	324	0.1721	6196	X-RAY DIFFRACTION	100
3.4606-3.6772	0.2079	360	0.1621	6195	X-RAY DIFFRACTION	100
3.6772-3.9608	0.1648	307	0.1424	6212	X-RAY DIFFRACTION	100
3.9608-4.3587	0.1607	318	0.1349	6232	X-RAY DIFFRACTION	100
4.3587-4.988	0.1475	326	0.1285	6222	X-RAY DIFFRACTION	100
4.988-6.2789	0.173	327	0.151	6237	X-RAY DIFFRACTION	100
6.2789-35.9105	0.1668	332	0.1477	6309	X-RAY DIFFRACTION	99

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	1.6183	2.3746	-1.7873	6.4412	-4.7516	4.5861	0.1333	-0.2131	0.0127	0.309	0.0123	0.109	-0.265	0.0722	-0.2035	0.1539	0.0227	-0.0054	0.1845	-0.0245	0.2065	-50.4722	25.2411	48.4424
2	1.314	-0.0778	-0.4297	3.587	-0.0172	1.2744	0.054	0.0193	-0.0533	-0.1789	-0.1032	-0.3549	0.0441	0.1469	0.0492	0.1518	0.011	0.0189	0.2068	0.0057	0.2457	-34.5622	11.2737	33.1594
3	4.1225	-0.0281	-0.217	8.1713	-2.0558	4.3188	0.0021	0.9851	0.1469	-0.8529	0.0682	-0.6996	-0.1236	-0.0621	-0.0253	0.3276	0.0791	0.1283	0.3858	0.0014	0.3442	-27.7836	3.146	26.5162
4	0.5847	-0.0227	-0.2135	0.8472	-0.1559	0.9975	0.0123	-0.064	-0.0646	0.0027	-0.0289	-0.1667	0.0474	0.1978	0.0216	0.1611	-0.0032	-0.016	0.2073	0.0116	0.2567	-36.3577	8.5869	45.2068
5	0.4677	0.0608	-0.088	2.2278	0.5533	1.1073	-0.0714	0.0846	-0.0762	-0.295	0.0622	-0.0848	0.1262	-0.037	0.0128	0.1541	-0.008	-0.0137	0.1602	0.0045	0.1432	-48.2897	7.8864	29.185
6	3.1947	-0.2936	1.0031	0.7491	0.1713	2.5709	-0.007	0.0318	-0.0564	-0.0884	-0.0177	0.1232	0.0046	-0.0519	-0.0178	0.2493	0.0103	-0.0017	0.1264	0.0114	0.2619	-52.1746	27.0132	36.2568
7	1.5127	0.2076	-0.1729	1.2807	-0.298	0.6831	0.0172	-0.1015	-0.0069	0.0538	0.0009	-0.0006	0.0692	-0.0249	-0.0337	0.1931	-0.0056	-0.0185	0.1874	0.0288	0.1468	-65.8843	-4.6445	60.5032
8	5.5098	-2.6258	-0.1343	4.25	0.1863	2.5701	0.0176	0.308	-0.7732	-0.2115	0.0782	0.0787	0.8587	0.0469	-0.1119	0.4446	-0.0494	-0.0641	0.2361	0.0018	0.2832	-74.093	-24.666	60.4485
9	4.1774	-1.6715	0.5586	2.4447	-0.4473	1.3595	0.0419	-0.4403	-0.2708	0.2391	0.0766	0.1059	0.2442	-0.1625	-0.0684	0.3048	-0.0664	-0.0297	0.2168	0.0372	0.1933	-75.7701	-17.5307	68.3165
10	0.928	-1.2034	0.1855	4.6444	-0.1318	0.3551	-0.1106	-0.1819	-0.0379	0.4039	0.1143	0.048	0.0852	-0.136	0.0018	0.2338	0.0081	0.0328	0.3102	0.0553	0.2218	-81.1712	-4.7572	73.7193
11	1.2158	-0.2736	-0.2084	0.7473	-0.0217	0.7552	-0.0234	-0.0965	0.0646	0.0631	0.032	-0.0231	0.0001	-0.0735	-0.014	0.1754	0.0003	-0.0067	0.1967	0.0174	0.1697	-71.3708	0.6529	63.9442
12	1.8645	0.0193	-0.1734	1.5209	0.2082	0.509	0.0618	0.1426	-0.1989	-0.1538	-0.0756	0.1557	0.0714	-0.1209	0.0436	0.2234	-0.0194	-0.0219	0.1891	0.0139	0.1664	-74.4326	-5.8267	48.5418
13	0.6894	0.0432	-0.3872	1.88	0.2558	2.371	0.0606	0.0134	-0.0163	-0.0259	-0.0009	-0.0852	-0.0317	-0.0196	-0.0324	0.1274	-0.0288	-0.01	0.2008	-0.0053	0.2593	-56.1975	4.5322	50.6698
14	1.413	0.9412	-0.4261	5.8597	-2.1615	2.9634	0.0671	0.0071	-0.148	-0.0404	-0.1135	0.2158	0.3622	0.0451	0.1042	0.2567	0.0015	-0.0028	0.2493	-0.0376	0.2001	-90.4593	-16.4686	-5.2152
15	2.5463	0.5645	-1.4139	1.3875	-0.9131	2.537	-0.01	0.0499	0.1616	0.0621	-0.0093	0.1173	-0.1515	-0.1383	0.0383	0.2403	0.014	-0.0305	0.1977	-0.0151	0.2047	-110.66	-1.9661	1.9772
16	4.1045	1.1886	-0.5817	7.3282	-0.6065	0.9889	0.2032	-0.1018	0.732	0.1342	0.075	0.3305	-0.7752	-0.1262	-0.2074	0.4092	0.0832	0.0249	0.3293	-0.0684	0.3329	-121.0925	4.3209	6.7678
17	2.2594	2.5922	-0.5716	5.4007	-1.9673	2.8432	-0.1154	0.1279	0.2049	-0.2967	0.1947	0.4148	0.0573	-0.3411	-0.0659	0.2511	0.0684	0.0161	0.254	-0.0294	0.2119	-121.774	-4.0116	2.1189
18	2.6196	-3.009	0.4211	4.3825	-0.972	0.6005	-0.0671	0.0973	-0.0033	0.0203	0.0295	-0.0155	-0.0493	-0.1593	0.0573	0.2334	-0.0085	-0.0295	0.2755	0.0022	0.1899	-120.1083	-18.8961	2.422
19	0.7565	-0.0326	-0.3165	1.2846	-0.5384	0.5869	-0.0029	0.1765	-0.0725	-0.0946	-0.0436	-0.017	0.0507	-0.0733	0.0488	0.2632	-0.0043	-0.01	0.2427	-0.0194	0.1765	-105.7548	-16.2928	0.0907
20	0.9147	0.0576	-0.6282	2.1796	-0.3315	0.9429	0.1029	-0.1686	0.1324	0.5267	-0.0802	0.0197	-0.2898	0.0123	-0.0219	0.2958	-0.0224	-0.0616	0.2153	-0.0471	0.1987	-101.8217	-3.0815	14.0046
21	3.0812	0.0348	1.6607	2.3017	0.3485	2.0043	-0.008	0.0222	-0.0418	0.0161	0.033	-0.088	0.0024	0.0827	-0.0066	0.2186	-0.0338	0.063	0.174	0.0197	0.176	-87.6195	-5.6768	-1.1417
22	7.0079	-3.2575	-0.3315	3.3733	0.6123	1.4881	-0.0911	-0.0276	0.0229	0.3166	0.0459	-0.0724	-0.0168	0.0883	0.0364	0.199	-0.0136	0.0118	0.2056	0.0196	0.1737	-67.4717	37.6099	48.6555
23	3.6275	1.2827	-1.754	2.2847	-0.0297	3.2811	0.0851	0.0666	0.4896	0.0999	0.0266	0.0796	-0.3673	-0.176	-0.1867	0.2603	0.0526	0.0285	0.2002	0.0564	0.2907	-70.7477	53.7361	33.9318
24	2.9406	0.1418	-1.0943	2.882	-0.5347	2.892	0.1187	0.4049	0.2632	-0.2474	0.0652	0.255	-0.2596	-0.3346	-0.1602	0.1934	0.0192	-0.0251	0.2047	0.0411	0.1632	-65.0956	49.6922	17.598
25	8.1509	-2.7144	-0.2895	5.1775	-0.8606	3.3968	-0.037	0.0906	0.4147	0.1083	0.0998	-0.1776	-0.7103	0.1983	0.0097	0.3128	-0.0299	0.0113	0.201	0.026	0.152	-55.095	54.2386	19.1482
26	2.4245	-2.6882	2.0628	5.3224	-4.013	3.6263	0.0544	0.0448	0.224	-0.0691	-0.0438	-0.0454	-0.193	0.094	-0.0398	0.1982	-0.0188	0.0244	0.1296	-0.0159	0.1666	-48.3801	50.2439	28.3073
27	1.2858	-0.1085	-0.2793	0.7971	0.228	0.5825	-0.013	-0.0695	0.0701	0.0783	0.0611	0.0634	-0.073	-0.0035	-0.0436	0.1997	0.0098	-0.0024	0.1757	0.0006	0.1886	-58.4937	43.4021	36.5954
28	3.3023	0.5703	1.5238	5.0758	3.262	2.9777	-0.0454	0.4025	-0.2048	-0.2447	0.0215	0.296	-0.0148	-0.0705	0.0531	0.2205	-0.0048	-0.0453	0.2584	-0.0103	0.2506	-71.3486	30.3053	16.1349
29	6.3191	-0.9316	0.9746	2.2259	-0.3351	2.0983	-0.0086	0.1416	-0.253	-0.1375	0.0929	-0.1227	0.0335	0.1197	-0.0962	0.2361	-0.0049	-0.0083	0.2205	-0.0088	0.1756	-58.6279	30.0592	21.0155
30	1.2208	0.1117	-2.2662	1.5773	2.5734	9.6231	-0.0037	0.0213	0.1255	-0.0762	0.0487	0.1914	-0.4384	-0.3303	0.0423	0.1469	0.0362	-0.0028	0.1804	0.0287	0.3059	-79.148	44.3985	34.1268
31	2.0178	1.2255	0.5864	3.4731	0.1901	1.5246	0.0411	-0.0357	-0.0389	-0.1443	-0.0596	-0.0352	0.043	-0.1214	0.0227	0.1743	0.0327	0.0708	0.2758	-0.0079	0.2417	-77.2191	35.5865	42.2354
32	7.0548	-1.5729	1.3625	0.9042	0.409	1.7393	-0.031	-0.3797	-0.1305	-0.1395	0.0677	0.1453	-0.0189	-0.1263	-0.0527	0.3086	-0.0389	0.0204	0.2092	0.0486	0.2468	-69.7567	-18.7518	-4.1102
33	2.1924	-0.995	0.4403	3.0172	-0.5923	1.156	-0.0394	0.1487	0.3644	-0.1671	-0.0738	-0.3087	-0.1807	0.1709	0.1136	0.2913	-0.0463	-0.0078	0.2163	0.0361	0.2456	-62.1217	10.4631	-8.0493
34	0.9319	0.1314	0.5676	0.5218	0.1609	0.1507	-0.0157	0.1901	-0.0252	-0.1984	0.0151	0.0128	-0.0282	0.0751	-0.0057	0.3112	-0.011	0.0097	0.2947	0.0212	0.1939	-73.9166	-1.5466	-12.8336
35	1.3336	-0.4828	0.0105	1.4433	0.2013	0.3813	-0.0484	-0.0697	0.2355	0.0315	0.0089	-0.1054	-0.0792	-0.021	0.0316	0.2563	-0.0111	-0.0333	0.2039	0.0065	0.1987	-68.8439	3.9253	6.1397
36	1.6378	0.7007	-0.1116	1.9133	-0.0831	3.3258	-0.0112	-0.0021	0.0541	0.01	-0.0297	-0.0029	0.1612	0.0342	0.029	0.1871	0.0322	-0.0232	0.1491	0.0098	0.2399	-63.3201	-15.4862	5.3171
37	1.3107	0.9103	-1.2767	5.5951	-3.2618	4.47	-0.0624	0.2343	-0.0513	-0.2203	0.1153	0.0464	0.0033	-0.1703	-0.1067	0.2056	-0.038	-0.0128	0.2531	-0.027	0.2595	-72.0093	-35.8322	8.1339
38	2.0496	0.8022	0.322	3.0092	-0.5064	1.2541	0.0795	-0.2065	-0.2835	0.1938	-0.0955	-0.2823	0.1134	0.1236	0.0164	0.2364	0.0315	-0.0298	0.2454	0.0316	0.2948	-52.5009	-36.7309	23.218
39	2.2924	0.5656	-0.7417	5.1712	-2.1194	3.0609	0.017	-0.3353	0.0788	0.2932	-0.1997	-0.7511	-0.0259	0.5358	0.1391	0.2354	0.0201	-0.0743	0.3005	-0.0023	0.2935	-41.4058	-26.7202	24.1175
40	3.0328	0.8472	-1.4857	5.6852	-2.3202	3.7241	-0.0608	-0.3016	-0.218	0.3381	-0.0688	-0.3746	0.1203	0.4608	0.1676	0.2811	0.0448	-0.0612	0.3123	0.0196	0.3979	-40.6686	-34.7279	22.4391
41	2.4096	-1.4406	2.0697	2.3132	-2.3499	3.8941	-0.0798	0.0422	-0.1635	0.0371	0.015	-0.286	0.0842	0.0985	0.0835	0.2117	-0.003	0.0281	0.2336	-0.0138	0.3232	-42.2595	-28.7931	6.7351
42	1.6687	0.2173	0.1556	1.0322	-0.6784	1.4076	-0.0041	0.1449	-0.2878	-0.101	-0.1049	-0.2374	0.1793	0.2095	0.1007	0.1551	0.0105	0.0287	0.1965	0.0051	0.2589	-50.1791	-30.9069	6.7641
43	1.813	-0.3976	0.1401	2.1535	-1.0352	1.0772	-0.1062	0.2563	-0.2529	-0.1971	0.1799	0.0581	0.1932	-0.0567	-0.0625	0.2536	-0.031	0.0279	0.2096	-0.0183	0.2358	-60.5014	-29.9836	3.7832
44	2.5177	0.531	-1.1982	1.0648	-0.4879	2.297	0.0243	-0.0305	-0.0923	-0.0992	-0.0036	0.0141	-0.122	-0.1213	-0.0267	0.199	-0.0104	-0.0094	0.1662	0.0168	0.2443	-62.4723	-34.2407	14.8317
45	1.2216	-0.0121	-0.5019	1.4309	0.5379	1.8544	0.0397	-0.1314	0.0404	0.2028	0.0024	-0.095	-0.1502	0.1608	-0.0491	0.253	-0.0236	-0.0292	0.2162	-0.0028	0.2176	-57.0517	-18.1471	24.7429
46	3.4779	3.1798	1.6303	5.3907	2.6321	3.1348	0.1484	-0.1194	0.1022	0.3435	-0.1269	0.0725	0.2195	-0.0287	-0.0787	0.2573	0.0001	0.0069	0.1846	0.0221	0.239	-65.0483	-39.5399	26.3359
47	2.7475	-0.5136	-0.1364	1.7524	0.1991	2.7458	-0.0549	-0.0364	0.0764	0.0577	-0.0534	-0.0884	0.0154	-0.1486	0.0395	0.1809	-0.074	0.0056	0.1745	0.021	0.2431	-74.4614	-35.4468	19.6061
48	0.8127	-0.1779	0.0793	1.1412	-0.1496	1.1976	-0.0462	-0.0931	-0.087	0.0104	0.0417	0.0399	0.0726	-0.1084	-0.0044	0.2129	-0.0216	-0.002	0.2153	-0.0155	0.208	-98.6831	-38.6013	20.4325
49	2.9613	0.4143	0.9283	2.5498	-1.5936	2.8437	-0.0931	-0.2954	-0.0868	0.2463	0.2166	0.208	-0.0251	-0.3029	-0.086	0.3336	0.0336	0.0752	0.3066	-0.0088	0.1999	-101.9923	-47.2166	37.4578
50	1.082	-0.0463	-0.1928	0.9471	0.0219	0.7694	-0.0812	-0.054	-0.0715	0.0413	0.0572	-0.0137	0.127	-0.026	0.0185	0.2309	-0.0134	0.0004	0.2215	-0.0009	0.2201	-89.3672	-44.3884	25.2576
51	2.0241	-0.5075	0.4992	0.7268	0.1232	1.6657	-0.0355	-0.269	0.0242	0.1224	0.0485	-0.0438	-0.0052	-0.0193	-0.0008	0.1961	-0.0303	-0.007	0.1567	0.0139	0.1977	-93.8267	-32.2056	28.9479
52	2.0491	0.3295	-1.0705	4.1225	-0.0305	2.4406	0.0278	-0.1623	0.1529	0.1734	-0.037	-0.1895	-0.1874	0.0665	0.0127	0.2045	0.0306	-0.0589	0.2303	0.0307	0.188	-98.8941	-25.6765	13.2761
53	0.8212	-0.1009	0.0931	0.9713	-0.1699	1.0263	-0.0342	-0.0847	0.0771	-0.0593	0.0225	0.0991	0.0145	-0.1392	-0.0075	0.1748	0.0127	0.0051	0.2495	-0.0144	0.2241	-91.5504	23.4017	57.6756
54	2.8637	0.8666	-1.0716	2.5391	-1.4455	2.905	0.0556	0.2084	0.0302	-0.1356	0.0341	0.3983	0.0419	-0.4016	-0.0976	0.1566	0.0297	-0.0222	0.337	-0.0215	0.3064	-110.2935	29.8402	51.375
55	3.9255	0.9374	-0.7073	0.5434	-0.4107	0.6769	0.1281	0.2064	0.4131	0.0436	-0.0244	0.2307	-0.1826	-0.3187	-0.0809	0.2086	0.0842	0.0509	0.2696	-0.0165	0.3309	-97.5539	44.1527	53.5125
56	0.5175	0.1998	-0.0636	0.9246	-0.7386	0.7111	-0.0009	-0.0624	-0.0006	0.0491	-0.0118	0.0639	-0.0788	-0.0679	0.0269	0.1434	0.0394	0.0102	0.2105	-0.0167	0.2177	-88.9847	32.1116	54.8799
57	2.8628	1.7572	0.3905	7.5622	0.5823	2.9537	-0.0221	0.4714	-0.1123	-0.6987	-0.0107	0.0539	0.4297	-0.1759	0.0602	0.3608	-0.0209	-0.0267	0.3821	-0.0259	0.2271	-95.0651	22.1838	33.2
58	1.0864	0.2156	0.1852	1.2416	-1.0307	2.5047	0.0145	0.0103	-0.033	-0.1198	0.1525	0.2197	0.2197	-0.3263	-0.2587	0.1509	0.0394	0.0135	0.2068	-0.035	0.2477	-92.9363	19.4911	47.5125
59	2.2297	-0.232	-0.6712	2.732	1.6809	2.6882	0.029	0.0241	0.0611	-0.0436	0.0166	-0.0582	0.0122	-0.0202	-0.0244	0.1535	0.0372	-0.0279	0.1448	0.0642	0.1683	-81.3044	13.1134	56.4478

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -1 through 23 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 24 through 74 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 75 through 205 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 206 through 361 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 362 through 441 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 442 through 481 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 0 through 74 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 75 through 204 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 205 through 235 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 236 through 263 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 264 through 369 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 370 through 441 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 442 through 481 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 0 through 23 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 24 through 74 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 75 through 204 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 205 through 235 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 236 through 263 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 264 through 361 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 362 through 441 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 442 through 481 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 0 through 23 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 24 through 45 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 46 through 212 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 213 through 235 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 236 through 263 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 264 through 361 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 362 through 382 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 383 through 422 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 423 through 441 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 442 through 481 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 0 through 23 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 24 through 235 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 236 through 349 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 350 through 441 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 442 through 482 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 0 through 23 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 24 through 62 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 63 through 86 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 87 through 235 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 236 through 263 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 264 through 302 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 303 through 327 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 328 through 349 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 350 through 422 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 423 through 441 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 442 through 481 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 0 through 62 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 63 through 218 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 219 through 382 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 383 through 441 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 442 through 481 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 0 through 62 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 63 through 235 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 236 through 263 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 264 through 366 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 367 through 390 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 391 through 441 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 442 through 481 )

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