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

ID or keywords:

Entry

Database: PDB / ID: 5uuz

Title

Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the 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 / GMP biosynthetic process /

nucleotide binding /

metal ion binding
Similarity search - Function

Biological species

Bacillus anthracis (anthrax bacterium)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.496 Å

Authors

Kim, Y. / Maltseva, N. / Mulligan, R. / 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 Bacillus anthracis in the complex with IMP and the inhibitor P200
Authors: Kim, Y. / Maltseva, N. / Mulligan, R. / 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 17, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 8, 2017	Provider: repository / Type: Initial release
Revision 1.1	Apr 5, 2017	Group: Structure summary
Revision 1.2	Sep 20, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Nov 22, 2017	Group: Database references / Category: pdbx_database_related
Revision 1.4	Jan 1, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5	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 / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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	5uuz.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb5uuz.ent.gz	869.1 KB	Display	PDB format
PDBx/mmJSON format	5uuz.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

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

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Related structure data

Related structure data	4mjmS 3tsb 3tsd 3usb 4my1 4my8 4my9 4mya 4myx 4qm1 5urs 5uuv 7mtu 7mtx S: Starting model for refinement
Similar structure data	5urr-2 4my1-2 4myx-2 4mya-1 4my1-1 5urs-1 5uuw-2 6mgu-2 4qm1-d 4my9-2 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-IDP01178

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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

332 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
166 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

G: Inosine-5'-monophosphate dehydrogenase

H: Inosine-5'-monophosphate dehydrogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	82.818, 89.887, 104.620
Angle α, β, γ (deg.)	99.27, 89.94, 96.15
Int Tables number	1
Space group name H-M	P1

#1: Protein	Inosine-5'-monophosphate dehydrogenase / IMPDH Mass: 40709.574 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Details: internal deletion, residues 92-220 are replaced with GLY-GLY Source: (gene. exp.) Bacillus anthracis (anthrax bacterium) / Gene: guaB, GBAA_0008, A8C77_00065, ABW01_29210 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) magic References: UniProt: Q81W29, UniProt: A0A6L8P2U9*PLUS, IMP dehydrogenase
#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-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 176 / 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: 2.35 Å³/Da / Density % sol: 47.58 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 0.1 M Magnesium formate, 15 % (w/v) PEG3350

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 1.008 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 31, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.008 Å / Relative weight: 1
Reflection	Resolution: 2.5→50 Å / Num. obs: 100703 / % possible obs: 98.3 % / Redundancy: 2.1 % / R_sym value: 0.076 / Net I/σ(I): 10.2
Reflection shell	Resolution: 2.5→2.54 Å / Redundancy: 2 % / Mean I/σ(I) obs: 1.1 / Num. unique obs: 4916 / CC_1/2: 0.773 / R_sym value: 0.836 / % possible all: 97.7

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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: 4MJM

4mjm

Resolution: 2.496→40.754 Å / SU ML: 0.35 / Cross valid method: THROUGHOUT / σ(F): 1.97 / Phase error: 28.59 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2549	4588	5.01 %	random
R_work	0.2227	-	-	-
obs	0.2243	91600	89.08 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.496→40.754 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20496	0	384	176	21056

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	21186
X-RAY DIFFRACTION	f_angle_d	0.806	28684
X-RAY DIFFRACTION	f_dihedral_angle_d	21.392	7710
X-RAY DIFFRACTION	f_chiral_restr	0.052	3337
X-RAY DIFFRACTION	f_plane_restr	0.005	3679

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 (%)
2.4964-2.5248	0.4058	50	0.3461	981	X-RAY DIFFRACTION	30
2.5248-2.5545	0.3423	68	0.3116	1276	X-RAY DIFFRACTION	39
2.5545-2.5856	0.343	78	0.3024	1478	X-RAY DIFFRACTION	46
2.5856-2.6183	0.3974	107	0.3004	1840	X-RAY DIFFRACTION	56
2.6183-2.6528	0.3287	119	0.3052	2260	X-RAY DIFFRACTION	70
2.6528-2.6891	0.3244	144	0.2921	2723	X-RAY DIFFRACTION	83
2.6891-2.7275	0.3321	149	0.3003	2922	X-RAY DIFFRACTION	90
2.7275-2.7682	0.3078	166	0.2777	3088	X-RAY DIFFRACTION	95
2.7682-2.8115	0.3212	162	0.2735	3166	X-RAY DIFFRACTION	96
2.8115-2.8576	0.2931	147	0.2661	3193	X-RAY DIFFRACTION	97
2.8576-2.9068	0.279	173	0.2585	3203	X-RAY DIFFRACTION	98
2.9068-2.9597	0.2968	181	0.2596	3196	X-RAY DIFFRACTION	98
2.9597-3.0166	0.2907	175	0.268	3140	X-RAY DIFFRACTION	98
3.0166-3.0781	0.29	174	0.27	3210	X-RAY DIFFRACTION	98
3.0781-3.145	0.3333	148	0.2712	3182	X-RAY DIFFRACTION	98
3.145-3.2182	0.2907	179	0.2548	3255	X-RAY DIFFRACTION	98
3.2182-3.2986	0.258	170	0.2484	3177	X-RAY DIFFRACTION	98
3.2986-3.3878	0.2856	165	0.2448	3221	X-RAY DIFFRACTION	98
3.3878-3.4874	0.282	163	0.2429	3200	X-RAY DIFFRACTION	99
3.4874-3.5999	0.2889	176	0.2325	3262	X-RAY DIFFRACTION	99
3.5999-3.7285	0.2496	157	0.2167	3178	X-RAY DIFFRACTION	99
3.7285-3.8776	0.2375	175	0.2076	3186	X-RAY DIFFRACTION	99
3.8776-4.054	0.2184	172	0.1983	3202	X-RAY DIFFRACTION	99
4.054-4.2675	0.2088	167	0.1813	3258	X-RAY DIFFRACTION	99
4.2675-4.5345	0.2016	181	0.1837	3184	X-RAY DIFFRACTION	99
4.5345-4.8841	0.2296	159	0.182	3223	X-RAY DIFFRACTION	99
4.8841-5.3746	0.2218	164	0.1835	3203	X-RAY DIFFRACTION	99
5.3746-6.1501	0.2622	175	0.2013	3239	X-RAY DIFFRACTION	99
6.1501-7.7398	0.2065	161	0.1882	3241	X-RAY DIFFRACTION	99
7.7398-40.7596	0.1987	183	0.18	3125	X-RAY DIFFRACTION	96

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	0.7112	0.4799	-0.4572	1.6113	0.1068	0.5658	0.0876	0.0583	0.2057	-0.1288	0.0173	-0.0218	-0.5201	-0.0278	-0.0423	0.444	0.0388	0.0492	0.1756	0.0445	0.2204	-2.2847	24.4352	-5.0307
2	1.0341	-0.4767	-0.3644	1.0382	-0.328	0.8862	0.3007	0.21	0.3038	-0.064	0.0433	0.599	-0.4162	-0.5193	0.478	0.7872	0.3568	0.0496	0.2301	0.0598	0.6128	-21.3439	38.2351	2.426
3	1.6814	-0.8573	-1.2715	2.8966	0.106	1.0779	-0.1205	0.2722	0.3625	-0.6024	-0.2977	0.3063	-0.6573	-0.7354	0.0528	0.7083	0.2536	-0.0625	0.3908	0.0968	0.4445	-21.2203	32.0485	-12.2706
4	1.1279	-0.2896	-0.4914	0.7751	0.5013	0.4155	0.1401	0.468	0.1561	-0.4069	-0.0833	0.059	-0.5603	-0.3074	0.0163	0.6181	0.0975	-0.0023	0.171	0.0971	0.2481	-9.3559	24.2277	-8.8498
5	2.5841	0.2948	0.0786	1.6995	0.2223	1.2898	0.0419	-0.1497	0.0131	0.0382	-0.0316	0.1461	-0.2654	-0.1559	0.023	0.3934	0.0353	0.0348	0.1415	0.0322	0.2086	-11.3977	23.9663	10.2561
6	1.1775	-0.0213	-0.4202	1.1091	-0.0442	1.859	-0.0421	0.0045	0.0885	-0.1332	0.0324	0.0948	-0.2271	0.1166	-0.0096	0.3574	-0.1034	0.0233	0.2484	0.0246	0.3126	6.3224	18.4025	4.4227
7	2.0817	-1.7234	0.3753	4.2779	-0.393	0.9932	-0.1057	0.2728	-0.0682	0.0286	-0.087	-0.0707	-0.2934	0.3459	0.1316	0.2311	-0.0211	0.0481	0.3185	-0.0382	0.1858	15.3834	5.3556	-5.5175
8	0.9502	-0.1523	0.1092	1.2399	-0.1406	1.6922	0.0073	-0.1398	0.2004	0.3868	0.0322	-0.5871	-0.4523	0.5347	-0.0637	0.4027	-0.212	-0.1743	0.5972	-0.0906	0.4779	31.551	13.3687	19.7269
9	1.1046	-0.1596	-0.5724	0.5164	0.1587	0.6909	0.347	-0.0023	0.3277	0.2815	-0.0109	-0.4318	-0.2636	0.2989	0.7763	0.547	-0.3057	-0.0351	0.4469	-0.1496	0.7751	30.9866	25.3762	13.9794
10	0.9044	-0.5336	-0.0982	0.3221	0.0795	0.4921	-0.0568	-0.0029	0.1715	-0.0169	0.0728	-0.3702	-0.5756	0.4157	0.0433	0.3257	-0.2429	0.0298	0.385	-0.0323	0.4184	24.6221	16.3293	3.8534
11	1.8291	0.1459	0.1141	1.5677	-0.0018	1.7071	0.1824	-0.2967	-0.1603	0.145	0.0113	0.0565	-0.3548	0.3595	-0.1807	0.2897	-0.1113	-0.0685	0.3628	0.003	0.2624	17.4526	8.1035	20.7986
12	1.6853	0.1512	-0.2183	1.8244	-0.4865	1.8807	-0.0734	-0.0425	0.1212	0.1323	0.1026	-0.2727	0.0707	0.2451	-0.0731	0.2398	0.0332	-0.0025	0.3364	-0.1063	0.3851	16.35	-5.9738	6.5055
13	1.4771	0.0742	-0.1893	0.6924	0.2934	1.3354	-0.2892	0.3544	-0.2281	-0.0673	-0.0283	0.2603	0.0851	-0.6419	0.0749	0.1897	-0.0298	-0.0534	0.5325	-0.0814	0.263	-26.6468	-9.1881	-11.5503
14	2.1714	0.3022	0.0832	0.4961	-0.3517	0.304	0.1495	0.4864	-0.3403	-0.1702	-0.2329	0.3105	0.4763	-0.3975	0.0726	0.4753	-0.2236	-0.0115	0.7084	-0.1901	0.4713	-29.8872	-23.0404	-15.4612
15	1.4126	0.1397	-0.2354	1.1719	0.0505	1.346	-0.1034	0.1625	-0.0891	-0.0748	-0.031	0.1459	0.0373	-0.3857	0.1166	0.2096	0.0097	-0.0262	0.3325	-0.0544	0.1547	-20.831	-6.6281	-8.0467
16	0.8753	1.3311	-0.7999	3.5185	-1.5132	2.7179	-0.3656	0.4551	-0.2571	-0.4512	0.3078	-0.695	-0.037	0.5617	0.1201	0.2827	-0.0472	0.0691	0.541	-0.0651	0.4294	22.3541	-0.9191	-9.8419
17	1.1519	-1.0072	-0.0132	1.7818	-0.8453	1.506	-0.1749	-0.0314	-0.2474	0.1607	0.046	-0.1712	0.6713	0.2228	-0.008	0.5143	0.1331	0.0484	0.1639	-0.0138	0.3883	8.5452	-32.8365	4.3057
18	0.2899	0.5413	0.3301	2.7427	-0.6698	1.3322	-0.1935	-0.2733	-0.3351	0.1194	0.0112	-0.684	0.4058	0.6236	0.0689	0.5145	0.3123	0.0233	0.5836	-0.0237	0.6575	23.8567	-32.2078	6.5669
19	0.5374	0.4198	0.1151	1.4936	-0.3626	1.1368	-0.2545	-0.1256	-0.2324	-0.0162	0.0695	-0.3182	0.2859	0.5546	-0.0222	0.2943	0.1455	0.1207	0.2894	-0.0977	0.3557	17.1474	-22.1844	-2.3913
20	1.2325	0.8352	0.2241	2.8403	0.0648	3.4669	-0.0775	-0.1836	-0.0508	0.7159	-0.2423	0.1624	0.4836	-0.234	0.2021	0.4038	0.0357	0.1023	0.1982	0.0104	0.3398	2.2234	-24.1725	14.8568
21	1.2359	0.3843	-0.2984	1.2403	-0.4719	1.7936	-0.0244	-0.4113	-0.0773	0.2083	-0.0797	-0.1096	0.3325	-0.0299	0.1111	0.2962	0.0849	0.0487	0.1613	-0.0397	0.296	3.8926	-22.6898	9.9123
22	2.0594	0.1439	0.0118	1.7922	-0.4087	2.1857	-0.0986	-0.0486	0.0198	0.1707	0.0047	0.0437	0.1441	-0.3047	0.1502	0.319	-0.0127	0.0288	0.2162	-0.0512	0.2808	-6.0204	-16.3411	-3.6848
23	5.1517	-2.0516	0.276	1.3912	1.1291	2.6576	0.0418	0.42	0.3203	-0.458	-0.0166	0.2096	-0.4566	-0.3317	0.0298	0.3828	-0.032	-0.1028	0.4823	0.2032	0.247	-43.5518	31.2877	-63.2814
24	1.8628	0.3204	0.2578	0.9787	-1.1051	1.6733	-0.1193	0.3599	0.2026	-0.0322	-0.2976	-0.6167	-0.114	0.5503	0.2396	0.1959	-0.0546	-0.0339	0.6054	0.2098	0.4389	-7.7192	23.3746	-58.6177
25	2.4449	-0.5536	0.36	0.1284	-0.1141	0.7085	0.3924	0.188	0.3892	0.2287	-0.2317	-0.5088	-0.5469	0.3748	0.1813	0.4211	-0.1571	-0.1747	0.6727	0.2546	0.6723	-9.6339	38.783	-58.7189
26	0.7923	0.2897	-0.7699	0.4863	0.1483	1.6086	-0.1666	0.3098	0.3638	-0.1598	0.0024	-0.145	-0.0969	0.2106	0.1886	0.2815	-0.0851	-0.0477	0.4533	0.1728	0.3104	-20.6566	29.1762	-62.8784
27	2.7956	-0.251	0.1083	1.0334	-0.1634	1.2966	-0.4167	-0.2026	-0.2953	0.2462	-0.0495	-0.4037	-0.0616	0.4646	0.0656	0.4188	-0.0199	-0.1468	0.5737	0.2132	0.4113	-12.3776	21.652	-40.4387
28	1.441	-0.2007	-0.2822	0.9788	0.3153	1.3916	0.0671	0.0243	0.0677	-0.2898	-0.1802	-0.3835	-0.1353	0.3809	0.1626	0.2477	-0.0225	0.0115	0.4318	0.1573	0.316	-14.5123	16.5001	-50.8452
29	2.0454	0.093	0.5928	2.2257	-0.4388	1.6937	0.0256	0.1352	-0.0803	-0.2388	-0.0896	-0.1373	0.0648	0.2438	0.0608	0.3168	0.0202	0.0882	0.3752	-0.0201	0.2651	-23.8133	6.2832	-58.9982
30	1.4808	0.2659	0.6191	1.318	-0.1973	1.5163	-0.0572	0.3963	-0.614	-0.287	0.1	-0.2241	0.5674	0.2452	0.0298	0.573	0.035	0.0381	0.391	-0.2033	0.4579	-30.1541	-16.3837	-61.2356
31	0.2782	-0.2518	0.1585	0.8435	-0.4498	0.2397	-0.0338	0.5247	-0.4374	-0.4492	0.0842	-0.1398	0.3317	0.2811	0.0554	0.7936	0.199	0.051	0.7596	-0.2543	0.6048	-17.3086	-18.6098	-68.3884
32	0.4662	-0.3745	0.3484	1.4515	0.172	0.495	-0.0609	0.6092	-0.4129	-0.6801	0.0019	-0.1371	0.3306	0.1062	0.0311	0.667	-0.0026	0.0577	0.5494	-0.2114	0.3507	-28.7223	-8.7864	-68.5009
33	2.1352	0.2828	0.7487	0.8568	-0.6962	2.9533	0.0427	-0.2644	-0.3985	-0.0168	0.0049	-0.2201	0.7619	0.0407	0.1851	0.6017	0.1503	0.0282	0.3728	-0.0632	0.418	-27.1358	-14.4617	-46.4759
34	1.6607	0.2547	0.7433	1.0872	-0.4035	1.2785	0.0884	0.129	-0.468	-0.0801	0.0032	-0.1878	0.3577	0.0525	-0.0908	0.5086	0.0302	0.1051	0.2469	-0.1412	0.3672	-29.4518	-12.3817	-50.9789
35	1.2748	0.4807	0.0292	1.4525	-0.0581	1.5472	-0.0532	0.0761	-0.0587	-0.1757	0.0703	0.0382	0.2944	-0.1417	-0.0163	0.376	-0.0797	-0.028	0.3675	-0.0499	0.3864	-46.3701	-6.179	-52.5207
36	0.9816	-1.2036	-0.5107	1.7762	0.5055	0.3159	-0.3065	0.2072	-0.0904	0.0365	-0.0883	0.9285	0.1189	-0.1612	-0.3865	0.3019	-0.0323	-0.1056	0.5185	0.0513	0.5167	-62.0263	16.8801	-59.9148
37	1.5115	0.0692	0.0695	1.9927	0.2517	1.9435	-0.1465	0.2211	0.4862	0.1061	-0.0541	0.1153	-0.6246	-0.0524	0.1492	0.381	0.0229	-0.1139	0.296	0.1299	0.4016	-39.1211	42.2907	-50.7623
38	1.2706	-0.1358	0.1163	0.6219	0.0351	1.3693	0.0921	-0.5477	0.6177	0.6708	-0.1939	0.6837	-0.7747	-0.5223	0.2165	0.8602	0.269	0.1416	0.4597	-0.1989	0.6447	-52.0506	43.0544	-29.3342
39	0.5021	0.075	-0.4202	1.6353	-0.5304	0.4848	-0.0086	-0.3294	0.7536	0.458	0.1541	0.3111	-0.6892	-0.6052	0.3311	0.6484	0.507	0.112	0.7334	0.0369	0.8546	-62.9663	41.7997	-34.5521
40	0.9497	0.3771	0.2179	1.104	0.2945	0.688	-0.0841	-0.0257	0.4104	-0.0125	0.0761	0.712	-0.3452	-0.5006	0.0404	0.3767	0.2177	-0.0653	0.437	0.1133	0.6173	-56.5961	34.748	-46.209
41	1.6268	1.1101	-0.307	2.2202	0.2315	1.7149	0.25	-0.2583	0.0563	0.7951	-0.0285	0.0047	-0.2325	-0.0815	-0.149	0.488	0.1161	-0.0623	0.4036	-0.0099	0.3574	-45.6425	28.4885	-28.4304
42	2.6174	-0.6296	-1.9644	2.0729	1.1732	2.4436	-0.1369	-0.3518	0.689	0.4622	-0.2908	-0.179	-0.3676	0.3068	0.1663	0.4089	0.0194	-0.1215	0.2727	-0.0384	0.3923	-33.6195	39.7332	-43.309
43	1.6163	0.6184	0.4751	1.5595	0.2245	1.61	-0.0913	-0.027	0.1991	0.1682	-0.0751	-0.063	-0.0781	0.1759	0.16	0.3275	-0.0497	-0.0439	0.3333	0.1056	0.3858	-33.5854	29.2156	-49.3716
44	1.3046	0.1465	0.2428	1.203	-0.1064	1.0917	-0.0418	0.1978	0.0905	0.0645	0.0862	0.3648	0.0992	-0.3765	-0.0202	0.2147	-0.0896	-0.0795	0.5231	0.0857	0.3535	-63.5302	6.1377	-48.4732
45	0.8086	0.3074	0.3244	1.8513	-0.3225	0.3057	-0.1172	-0.332	-0.2627	0.3675	0.2355	0.6041	0.8271	-0.5526	-0.0305	0.7447	-0.3797	0.1893	0.8058	0.0957	0.6997	-71.568	-11.117	-34.3598
46	0.4357	0.0839	-0.7359	0.2294	-0.3797	1.5391	-0.2074	-0.3459	-0.1751	0.065	-0.0003	-0.0046	0.7677	-0.4502	0.065	0.6559	-0.4251	-0.0082	0.8377	0.0941	0.5448	-71.2819	-15.3444	-45.4595
47	0.8631	0.356	0.1931	0.3564	0.1888	0.0868	-0.0402	0.2643	-0.4343	0.0122	-0.1506	0.2717	0.5092	-0.542	-0.3171	0.5215	-0.4687	-0.125	0.8415	-0.0455	0.6321	-71.1794	-11.5536	-55.0718
48	1.4333	0.1945	-1.0776	1.3557	-0.3789	0.8293	0.061	-0.0091	0.0879	-0.0603	0.1401	0.2686	0.3163	-0.2723	-0.1889	0.2862	-0.1332	-0.0631	0.4815	-0.0005	0.3479	-59.313	-0.1512	-43.3703
49	2.2058	-0.5817	0.0124	1.8956	-0.9095	1.8488	-0.0726	-0.3395	-0.1052	-0.0357	0.3852	0.3729	0.3937	-0.4845	-0.2683	0.359	-0.1275	0.0185	0.4533	0.0418	0.3194	-58.2226	0.5414	-35.8155
50	2.138	0.0067	0.1106	1.5836	-0.0601	1.6815	-0.433	-0.2317	-0.0121	0.2134	0.2435	0.1805	-0.3402	-0.2946	0.1229	0.2513	0.0601	-0.0229	0.5508	0.0976	0.3699	-56.0312	16.5909	-42.9076

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -2 through 56 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 57 through 242 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 243 through 270 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 271 through 355 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 356 through 446 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 447 through 486 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid -1 through 26 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 27 through 232 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 233 through 257 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 258 through 355 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 356 through 446 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 447 through 486 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid -2 through 232 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 233 through 257 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 258 through 486 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid -4 through 12 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 13 through 232 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 233 through 257 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 258 through 355 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 356 through 389 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 390 through 446 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 447 through 486 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid -3 through 12 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 13 through 232 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 233 through 257 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 258 through 363 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 364 through 398 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 399 through 446 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 447 through 486 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid -1 through 232 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 233 through 257 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 258 through 355 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 356 through 389 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 390 through 446 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 447 through 486 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid -4 through 12 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 13 through 42 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 43 through 232 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 233 through 257 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 258 through 355 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 356 through 427 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 428 through 446 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 447 through 486 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid -1 through 56 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 57 through 232 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 233 through 257 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 258 through 292 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 293 through 389 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 390 through 446 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 447 through 486 )

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