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

ID or keywords:

Entry

Database: PDB / ID: 5uqh

Title

Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor p182

Components

Inosine-5'-monophosphate dehydrogenase,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: 2.201 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 Mycobacterium tuberculosis in the presence of TBK6
Authors: Kim, Y. / Makowska-Grzyska, M. / Maltseva, N. / Gu, M. / Sacchettini, J. / 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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PDBx/mmCIF format	5uqh.cif.gz	1.1 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	5uqh_validation.pdf.gz	5.4 MB	Display	wwPDB validaton report
Full document	5uqh_full_validation.pdf.gz	5.4 MB	Display
Data in XML	5uqh_validation.xml.gz	103.8 KB	Display
Data in CIF	5uqh_validation.cif.gz	140.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uq/5uqh ftp://data.pdbj.org/pub/pdb/validation_reports/uq/5uqh	HTTPS FTP

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Related structure data

Related structure data	5upuC 4r7jS 4mz1 4mz8 5upv 5upx 5upy 5uqf 5uqg 5urq 5urs 7mtx S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4mz1-1 5uqg-1 5urq-1 5uqg-2 5urq-2 4mz1-2 5uqf-3 4mz8-1 4r7j-1 5uqf-2 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) #70 - Oct 2005 Designer Proteins similarity (1)

Deposited unit

A: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

B: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

C: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

D: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

E: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

F: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

G: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

H: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

hetero molecules

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

1

A: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

B: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

C: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

D: Inosine-5'-monophosphate dehydrogenase,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,Inosine-5'-monophosphate dehydrogenase

F: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

G: Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase

H: Inosine-5'-monophosphate dehydrogenase,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)	98.441, 141.281, 121.061
Angle α, β, γ (deg.)	90.00, 94.36, 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,Inosine-5'-monophosphate dehydrogenase / IMPDH Mass: 43524.820 Da / Num. of mol.: 8 Mutation: CBS domain (residues 92-195) is replaced with a 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,Inosine-5'-monophosphate dehydrogenase / IMPDH

Mass: 43524.820 Da / Num. of mol.: 8
Mutation: CBS domain (residues 92-195) is replaced with a 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 , 6 types, 623 molecules

#2: Chemical	ChemComp-IMP / INOSINIC ACID Mass: 348.206 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₃N₄O₈P
#3: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#4: Chemical	ChemComp-8L1 / N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea Mass: 496.933 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₂H₂₀ClF₃N₄O₂S
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL Mass: 60.095 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O / Comment: alkaloid*YM
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 593 / 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: 2.41 Å³/Da / Density % sol: 48.98 %
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: 2.2→50 Å / Num. obs: 163771 / % possible obs: 99.3 % / Redundancy: 4 % / R_sym value: 0.09 / Net I/σ(I): 13.8
Reflection shell	Resolution: 2.2→2.24 Å / Mean I/σ(I) obs: 1.32 / Num. unique obs: 7421 / CC_1/2: 0.704 / R_sym value: 0.538 / % possible all: 89.3

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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: 2.201→46.721 Å / SU ML: 0.24 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 23

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2127	7426	4.93 %	random
R_work	0.1715	-	-	-
obs	0.1736	150699	90.41 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 39.5 Å²

Refinement step

Cycle: LAST / Resolution: 2.201→46.721 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21304	0	480	593	22377

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	22077
X-RAY DIFFRACTION	f_angle_d	0.855	29807
X-RAY DIFFRACTION	f_dihedral_angle_d	19.139	8172
X-RAY DIFFRACTION	f_chiral_restr	0.045	3455
X-RAY DIFFRACTION	f_plane_restr	0.003	3772

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 (%)
2.2014-2.2265	0.3152	77	0.2347	1590	X-RAY DIFFRACTION	30
2.2265-2.2526	0.2759	136	0.2274	2427	X-RAY DIFFRACTION	46
2.2526-2.2801	0.2656	159	0.2181	2836	X-RAY DIFFRACTION	54
2.2801-2.309	0.2732	195	0.2289	3311	X-RAY DIFFRACTION	64
2.309-2.3394	0.2783	190	0.2199	3793	X-RAY DIFFRACTION	72
2.3394-2.3714	0.2803	184	0.2174	4085	X-RAY DIFFRACTION	77
2.3714-2.4053	0.2669	235	0.2134	4460	X-RAY DIFFRACTION	85
2.4053-2.4412	0.2716	266	0.2196	4806	X-RAY DIFFRACTION	92
2.4412-2.4793	0.2654	261	0.2105	5048	X-RAY DIFFRACTION	95
2.4793-2.52	0.2633	263	0.2097	5211	X-RAY DIFFRACTION	98
2.52-2.5634	0.3041	245	0.2078	5229	X-RAY DIFFRACTION	100
2.5634-2.61	0.2471	255	0.1963	5268	X-RAY DIFFRACTION	100
2.61-2.6602	0.2451	272	0.1951	5294	X-RAY DIFFRACTION	100
2.6602-2.7145	0.2478	273	0.2004	5230	X-RAY DIFFRACTION	100
2.7145-2.7735	0.2594	291	0.2083	5283	X-RAY DIFFRACTION	100
2.7735-2.838	0.2456	265	0.2023	5246	X-RAY DIFFRACTION	100
2.838-2.909	0.269	305	0.2007	5264	X-RAY DIFFRACTION	100
2.909-2.9877	0.2275	286	0.206	5276	X-RAY DIFFRACTION	100
2.9877-3.0756	0.2626	268	0.2018	5316	X-RAY DIFFRACTION	100
3.0756-3.1748	0.2447	276	0.1955	5247	X-RAY DIFFRACTION	100
3.1748-3.2882	0.2229	314	0.1885	5230	X-RAY DIFFRACTION	100
3.2882-3.4199	0.2434	260	0.1862	5282	X-RAY DIFFRACTION	100
3.4199-3.5755	0.2149	300	0.1746	5283	X-RAY DIFFRACTION	100
3.5755-3.7639	0.191	247	0.1601	5306	X-RAY DIFFRACTION	100
3.7639-3.9996	0.1853	285	0.1455	5276	X-RAY DIFFRACTION	100
3.9996-4.3082	0.161	271	0.13	5318	X-RAY DIFFRACTION	100
4.3082-4.7414	0.1571	264	0.1241	5301	X-RAY DIFFRACTION	100
4.7414-5.4266	0.1692	263	0.1321	5329	X-RAY DIFFRACTION	100
5.4266-6.8335	0.1828	258	0.1495	5349	X-RAY DIFFRACTION	100
6.8335-46.7313	0.1439	262	0.1388	5379	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	2.2063	0.5471	0.1363	1.221	0.0847	1.1903	-0.0326	0.068	-0.3353	-0.03	-0.0125	-0.1714	0.0722	0.1202	0.0608	0.1913	0.0138	0.0232	0.2117	-0.0386	0.2211	40.4348	-53.6798	18.3632
2	2.1406	0.5368	-0.1031	4.8076	-1.5443	2.5325	-0.0628	-0.2717	-0.2266	0.4085	-0.0722	-0.3414	0.0678	0.3203	0.1459	0.1731	0.0502	-0.0504	0.3827	0.033	0.3494	57.0581	-52.7222	25.3826
3	1.3035	0.2531	0.0795	0.7516	-0.3924	0.6669	-0.0467	0.1755	-0.2092	-0.1027	-0.0137	-0.1546	0.0557	0.1625	0.0544	0.2014	-0.0085	0.0321	0.2823	-0.0525	0.2389	45.2993	-46.7518	13.2026
4	1.6511	-0.1796	-0.2244	1.6804	-0.2074	1.3473	-0.0034	0.0115	0.0786	0.1982	0.0724	-0.332	-0.2216	0.2938	0.0068	0.1908	-0.0402	-0.006	0.312	-0.0596	0.2031	43.717	-38.9884	21.7495
5	2.6742	-0.1861	-0.3116	1.1796	-0.0479	2.314	0.0564	0.0215	-0.0227	0.0095	-0.0141	-0.1357	0.0487	-0.1281	-0.0657	0.2475	-0.0513	0.0131	0.2365	-0.007	0.3295	23.7884	-54.3421	20.0459
6	7.1319	-0.5495	-0.5184	1.3475	0.4213	0.616	-0.1696	0.0035	-0.076	-0.1088	0.1052	0.0672	0.1844	-0.0767	0.0571	0.3098	-0.0744	-0.0258	0.3242	-0.0308	0.1855	3.3794	-52.3577	8.8813
7	2.4056	0.2808	0.5221	1.8195	-0.5134	2.4738	-0.0164	-0.2794	-0.4865	0.1533	-0.0351	0.1751	0.2684	-0.1987	0.0548	0.2554	-0.0744	0.0658	0.2628	0.057	0.3501	-1.1512	-65.8842	35.4565
8	1.9383	-0.1813	-0.3882	0.7801	-0.141	0.8982	-0.0288	0.0722	-0.5302	-0.0723	0.0001	0.0029	0.2409	-0.0481	0.0194	0.2466	-0.058	-0.0021	0.2132	-0.0346	0.3567	9.3854	-65.6859	21.6461
9	4.5135	1.2338	0.2091	3.5685	2.5006	2.0676	-0.0314	-0.5693	0.1062	0.2061	-0.0676	0.3063	0.1006	-0.1715	0.089	0.2512	-0.0276	-0.0007	0.3816	-0.0085	0.2103	7.28	-45.2452	40.7005
10	0.6091	-0.5446	-0.3929	1.3206	-0.2021	2.2043	-0.0745	-0.209	-0.0904	0.0998	0.0446	-0.0194	0.0335	-0.014	0.0374	0.175	-0.0501	0.0141	0.1767	0.0082	0.2254	5.7454	-51.6548	30.1257
11	2.3725	-0.6527	-0.416	3.0964	0.5722	1.5526	0.0023	-0.1111	0.359	0.14	-0.0999	-0.1803	-0.3466	0.0111	0.1032	0.4043	-0.0735	-0.074	0.4104	-0.0013	0.3439	-0.9931	-44.8554	14.7369
12	1.4816	0.2132	-0.1768	5.5844	-2.8098	2.5076	-0.0761	0.4879	-0.044	-0.085	0.0437	0.0355	0.0519	0.0379	0.05	0.253	-0.0621	-0.03	0.4597	-0.0243	0.166	6.6994	-33.3064	-4.2702
13	2.1626	0.199	-0.2795	1.3656	-0.2717	2.3818	0.0716	0.2454	0.395	0.0376	0.0289	0.3423	-0.3436	-0.3841	-0.0905	0.2283	0.0479	-0.0427	0.4071	0.0755	0.3703	-19.1259	-21.2902	5.3145
14	0.7238	0.2169	-0.6579	0.9084	-0.3146	0.7147	0.0149	0.338	0.0018	-0.1111	0.035	0.1361	0.0661	-0.1819	-0.0461	0.2284	-0.0431	-0.0627	0.4025	0.0101	0.2372	-11.3052	-36.1822	2.1334
15	1.8137	-0.0669	-0.2085	2.5446	0.0259	2.2661	-0.0249	-0.1919	0.2726	0.5233	-0.0916	0.127	-0.3687	0.0291	0.0671	0.2153	-0.0241	-0.0941	0.2908	-0.0295	0.2845	-4.8142	-22.6475	16.1597
16	2.5608	0.3069	0.5749	2.614	0.637	1.8564	0.0426	0.1102	0.0267	0.0674	0.0454	0.0293	-0.1226	0.0033	-0.0716	0.2504	-0.0611	0.0258	0.3959	0.0466	0.2261	9.9227	-24.5262	0.3296
17	1.2687	-0.3166	-0.1426	1.097	0.1532	1.1942	-0.0255	0.43	0.1904	-0.2197	-0.0178	-0.1358	-0.0584	0.0705	0.032	0.2536	-0.0671	-0.0023	0.4487	0.0458	0.216	34.0911	-23.0458	-3.9784
18	1.1754	-0.3603	-1.0446	2.6941	-0.3826	1.7793	0.0341	0.5012	0.9284	-0.0494	-0.1022	-0.3078	-0.4976	0.1585	0.035	0.4614	-0.1109	-0.0342	0.4885	0.2363	0.5465	33.979	-2.9468	-8.0453
19	1.1179	-0.0887	0.3928	0.1721	0.104	0.5959	-0.0534	0.5814	0.2866	-0.2346	0.0209	0.0132	-0.1237	0.0148	0.0269	0.3391	-0.0658	-0.0094	0.5381	0.1082	0.2456	24.0323	-19.6135	-10.5353
20	2.0156	-0.2521	0.1654	2.4727	0.6442	1.495	-0.1504	0.0807	0.5698	0.0688	0.0969	-0.0687	-0.1686	-0.032	0.0455	0.2158	-0.0597	-0.0334	0.2397	0.0513	0.1824	28.4432	-14.0534	8.811
21	2.2612	1.0351	0.2301	1.5036	-0.4004	2.616	-0.128	0.2835	-0.0535	-0.1343	0.0182	-0.0655	0.2227	-0.0051	0.0965	0.1617	0.0098	0.0014	0.2386	-0.0272	0.1756	34.7053	-34.0777	5.7386
22	1.3484	0.1519	-0.1396	1.3169	0.0248	1.0825	-0.0438	-0.0882	-0.1269	0.1255	0.037	0.0405	0.1492	0.0082	0.0115	0.254	0.0233	-0.0032	0.1497	-0.0153	0.1705	31.1029	-27.4218	62.5454
23	3.4959	0.5176	0.9447	2.7649	-1.5396	1.6691	0.0653	-0.1702	-0.7007	0.1318	-0.0366	0.0699	0.3797	0.0717	0.0543	0.3989	0.0278	0.0203	0.1467	0.0143	0.2851	25.8267	-40.2996	67.8751
24	1.3868	-0.0417	-0.3488	1.1535	-0.0428	1.0042	-0.0394	-0.1451	-0.0577	0.2616	0.0227	0.0634	-0.006	-0.0506	0.0165	0.2555	0.0238	0.0121	0.161	-0.0037	0.1624	25.7064	-21.2036	68.0923
25	1.9596	0.1337	-0.2802	2.0253	0.8326	1.5564	-0.0376	0.3393	-0.193	-0.0748	-0.0549	0.2624	0.0089	-0.1643	0.0916	0.2169	0.0046	-0.0056	0.1274	0.0032	0.148	24.9463	-25.7691	50.0907
26	1.2044	0.0337	-0.4654	2.2901	-0.1571	2.7945	-0.0031	0.0385	-0.034	0.0258	0.117	-0.0459	-0.1057	0.0451	-0.1224	0.1218	-0.0024	-0.007	0.1609	-0.0201	0.2122	42.4218	-15.2163	52.2668
27	2.616	1.8558	-1.5834	4.5806	-1.671	2.7676	-0.1858	0.0587	0.0368	-0.0793	0.087	0.0161	0.0547	0.0202	0.0876	0.2866	0.0362	-0.0001	0.18	-0.0234	0.2159	20.6101	1.2962	64.0168
28	1.6669	-0.6421	0.0323	1.4362	-0.2604	2.2822	-0.0037	0.1007	-0.0237	-0.0132	0.0156	0.9995	-0.0505	-0.5134	-0.027	0.2491	0.062	-0.0374	0.3974	-0.0518	0.7482	-8.3986	7.601	56.65
29	3.9518	0.3176	-0.9879	0.0421	-0.159	0.7334	0.053	0.219	0.0771	0.1967	-0.0304	0.4779	-0.2535	-0.2976	-0.0104	0.3427	0.1318	0.0208	0.2767	-0.0459	0.5634	0.6411	23.6344	57.6
30	0.6254	0.5739	0.1306	1.1643	-0.4353	1.4188	-0.045	-0.0104	0.0436	0.0316	-0.0043	0.3758	-0.1686	-0.0987	0.0547	0.2393	0.056	0.016	0.1752	-0.0364	0.3216	10.727	13.516	59.5546
31	2.5793	0.8881	1.2055	2.9253	-0.061	4.3963	-0.1704	0.443	-0.2714	-0.8359	0.0827	0.4157	0.1606	-0.4565	0.0208	0.4384	-0.0069	-0.0893	0.2851	-0.0835	0.4673	2.2872	-0.2922	43.0719
32	1.8984	0.2773	0.405	2.2062	-0.7018	2.2009	-0.0479	0.3118	0.0383	-0.2899	0.0371	0.5804	0.0121	-0.1854	-0.0533	0.2166	0.0588	-0.0512	0.2361	-0.095	0.3581	5.7049	1.7052	48.6302
33	2.0382	0.0299	-0.5277	2.7483	1.0312	1.7066	0.0188	0.1661	0.0389	-0.2044	0.0302	0.0507	-0.0507	-0.0012	-0.0306	0.2586	0.0686	-0.0145	0.2116	0.0209	0.2677	17.4805	-7.3457	59.2939
34	7.1161	-2.5193	0.1482	2.4268	0.4353	1.4931	-0.0405	-0.0841	-0.1078	0.2236	0.0612	-0.0141	0.0476	0.111	-0.0277	0.3336	-0.0175	-0.0017	0.1932	-0.0146	0.2229	30.739	17.7516	51.7174
35	1.702	0.2364	-0.6213	1.6404	-0.0457	2.0581	-0.0367	0.4166	0.2844	-0.6122	0.0708	0.1631	-0.3255	-0.0943	-0.0567	0.6163	-0.0032	-0.0617	0.293	0.0811	0.2712	32.9773	33.0108	25.266
36	1.504	-2.098	1.1409	4.051	-2.4224	2.2662	-0.0181	0.1536	0.2235	-0.3994	0.0514	-0.2984	-0.099	0.0034	-0.0305	0.4806	-0.0911	0.0923	0.2151	-0.001	0.2332	49.505	31.2265	31.933
37	1.4228	-0.2228	-0.2453	0.9471	0.5656	0.5473	-0.0316	0.0994	0.0785	-0.2657	0.0724	-0.0267	-0.1159	0.0013	-0.0383	0.3634	-0.0268	0.0089	0.1721	0.0091	0.1608	38.6552	23.9639	38.7989
38	5.7195	0.9887	3.0246	3.2885	0.4626	1.5959	0.2562	0.5357	-0.3714	-0.325	-0.032	0.0442	0.017	0.2122	-0.1966	0.5191	-0.0382	-0.0233	0.358	-0.087	0.2233	33.091	10.2835	19.375
39	0.8757	-0.1716	0.2643	1.1039	0.2826	1.6743	0.0625	0.2679	-0.0196	-0.367	-0.1062	0.1199	-0.2306	-0.1549	0.0471	0.3712	-0.0244	-0.0699	0.2608	0.0209	0.2432	25.3832	18.8533	31.9267
40	2.8334	0.6262	0.3373	4.2555	0.4672	0.8883	-0.0921	0.1462	-0.1977	-0.628	-0.0832	0.2445	0.0749	-0.197	0.1792	0.4308	0.0467	0.0081	0.2865	-0.0017	0.2436	20.9742	15.7606	45.529
41	1.6596	1.8543	-1.4561	3.9379	-2.46	4.0414	-0.1054	0.0285	0.078	-0.1814	0.1568	-0.1538	-0.0352	0.0232	-0.0495	0.2001	-0.018	-0.0168	0.1653	-0.0598	0.2079	49.3424	6.8966	48.4262
42	1.8856	-0.1229	-0.0006	2.6645	0.1791	1.3717	-0.0228	0.1948	-0.0643	-0.3617	0.0832	-0.5808	0.0412	0.3378	-0.0143	0.2418	-0.0244	0.1198	0.3231	-0.0959	0.4039	67.711	-11.7488	33.5916
43	0.681	0.0948	-0.1604	1.2508	-0.2231	1.1923	-0.0458	-0.1049	0.0402	0.0751	0.0522	-0.3383	-0.0276	0.1923	-0.0088	0.2208	-0.0208	-0.0178	0.2477	-0.0636	0.3023	59.7742	-9.3949	48.9028
44	3.4851	1.9875	1.9493	1.9315	0.0282	3.9781	-0.0388	0.1424	0.056	-0.3691	0.2148	-0.0601	-0.2519	0.1747	-0.1696	0.3671	-0.0246	0.038	0.2187	-0.0522	0.2172	46.8748	-15.6055	24.8094
45	0.6294	-0.1509	-0.0658	2.2455	0.5375	2.0049	-0.0702	0.1125	-0.0617	-0.2868	0.1253	-0.1691	0.0602	0.0745	-0.0464	0.1722	-0.0165	0.0149	0.2359	-0.0591	0.2057	51.108	-9.0474	34.3156
46	2.4876	-0.653	0.2288	1.0818	-0.5824	1.957	-0.0843	0.1693	-0.012	-0.2934	0.08	0.1387	-0.0344	-0.0938	-0.0226	0.4012	-0.0371	0.002	0.2298	-0.0342	0.3205	46.0321	7.8417	38.6092

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 226 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 227 through 386 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 387 through 441 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 442 through 481 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 0 through 25 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 26 through 235 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 236 through 361 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 362 through 382 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 383 through 441 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 442 through 481 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 0 through 25 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 26 through 236 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 237 through 360 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 361 through 441 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 442 through 481 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 0 through 63 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 64 through 235 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 236 through 361 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 362 through 441 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 442 through 481 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 0 through 86 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 87 through 235 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 236 through 369 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 370 through 441 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 442 through 482 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 0 through 25 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 26 through 235 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 236 through 263 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 264 through 349 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 350 through 382 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 383 through 441 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 442 through 481 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 0 through 23 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 24 through 236 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 237 through 263 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 264 through 366 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 367 through 407 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 408 through 441 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 442 through 481 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 0 through 25 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 26 through 235 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 236 through 360 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 361 through 382 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 383 through 441 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 442 through 481 )

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