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

ID or keywords:

Entry

Database: PDB / ID: 5urs

Title

Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P178

Components

Inosine-5'-monophosphate dehydrogenase

Keywords

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

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: 2.388 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 Bacillus anthracis in the complex with IMP and the inhibitor P178
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 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	Jan 1, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	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	5urs.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb5urs.ent.gz	867.3 KB	Display	PDB format
PDBx/mmJSON format	5urs.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5urs_validation.pdf.gz	5.1 MB	Display	wwPDB validaton report
Full document	5urs_full_validation.pdf.gz	5.1 MB	Display
Data in XML	5urs_validation.xml.gz	103.8 KB	Display
Data in CIF	5urs_validation.cif.gz	138.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ur/5urs ftp://data.pdbj.org/pub/pdb/validation_reports/ur/5urs	HTTPS FTP

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Related structure data

Related structure data	4mjmS 3tsb 3tsd 3usb 4my1 4my8 4my9 4mya 4myx 4qm1 7mtx S: Starting model for refinement
Similar structure data	4my1-2 5uuw-1 6mgu-2 5uuw-2 4myx-1 5urr-1 4fo4-2 5uzs-d 5upy-1 5ou2-1 6mgu-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

G: Inosine-5'-monophosphate dehydrogenase

H: Inosine-5'-monophosphate dehydrogenase

hetero molecules

333 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
167 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)	85.345, 89.581, 104.158
Angle α, β, γ (deg.)	98.71, 89.82, 96.69
Int Tables number	1
Space group name H-M	P1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Inosine-5'-monophosphate dehydrogenase / IMPDH Mass: 40709.574 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source 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

#1: Protein

Inosine-5'-monophosphate dehydrogenase / IMPDH

Mass: 40709.574 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
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

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Non-polymers , 8 types, 357 molecules

#2: Chemical	ChemComp-IMP / INOSINIC ACID Mass: 348.206 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₃N₄O₈P
#3: Chemical	ChemComp-8LA / N-[4-chloro-3-(alpha-D-ribofuranosyloxy)phenyl]-N'-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea Mass: 476.950 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₄H₂₉ClN₂O₆
#4: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: PO₄
#7: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#8: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#9: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 327 / 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: 2.4 Å³/Da / Density % sol: 48.75 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.2 Details: 10 % (w/v) PEG8000, 0.1 M sodium/potassium phosphate pH 6.2, 0.2 M sodium chloride

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97919 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 14, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97919 Å / Relative weight: 1
Reflection	Resolution: 2.39→50 Å / Num. obs: 117410 / % possible obs: 97.8 % / Redundancy: 2 % / R_sym value: 0.05 / Net I/σ(I): 10.5
Reflection shell	Resolution: 2.39→2.43 Å / Redundancy: 1.6 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 4523 / CC_1/2: 0.62 / R_sym value: 0.55 / % possible all: 74.8

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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: 2.388→42.858 Å / SU ML: 0.4 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 31.94 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2788	5759	5.01 %	random
R_work	0.2236	-	-	-
obs	0.2264	114975	95.6 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.388→42.858 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20525	0	488	327	21340

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	21340
X-RAY DIFFRACTION	f_angle_d	1.148	28907
X-RAY DIFFRACTION	f_dihedral_angle_d	21.174	7804
X-RAY DIFFRACTION	f_chiral_restr	0.064	3368
X-RAY DIFFRACTION	f_plane_restr	0.007	3687

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 (%)
2.3878-2.4149	0.4261	120	0.3119	2328	X-RAY DIFFRACTION	60
2.4149-2.4433	0.3209	148	0.2879	3017	X-RAY DIFFRACTION	79
2.4433-2.4731	0.3479	177	0.2827	3259	X-RAY DIFFRACTION	86
2.4731-2.5044	0.3693	200	0.2882	3463	X-RAY DIFFRACTION	91
2.5044-2.5374	0.3533	184	0.2674	3589	X-RAY DIFFRACTION	94
2.5374-2.5721	0.3249	203	0.2621	3624	X-RAY DIFFRACTION	96
2.5721-2.6089	0.3342	211	0.2603	3701	X-RAY DIFFRACTION	98
2.6089-2.6478	0.3379	161	0.2641	3774	X-RAY DIFFRACTION	98
2.6478-2.6892	0.3155	203	0.2714	3721	X-RAY DIFFRACTION	98
2.6892-2.7333	0.3706	197	0.2856	3757	X-RAY DIFFRACTION	98
2.7333-2.7804	0.3489	178	0.2757	3741	X-RAY DIFFRACTION	98
2.7804-2.8309	0.3664	169	0.2717	3759	X-RAY DIFFRACTION	98
2.8309-2.8854	0.3325	202	0.2647	3773	X-RAY DIFFRACTION	98
2.8854-2.9443	0.3442	206	0.2483	3725	X-RAY DIFFRACTION	98
2.9443-3.0083	0.3175	219	0.2557	3689	X-RAY DIFFRACTION	98
3.0083-3.0782	0.3207	195	0.2507	3764	X-RAY DIFFRACTION	99
3.0782-3.1552	0.328	182	0.2519	3770	X-RAY DIFFRACTION	99
3.1552-3.2405	0.2912	199	0.2412	3718	X-RAY DIFFRACTION	99
3.2405-3.3358	0.3034	197	0.2368	3793	X-RAY DIFFRACTION	99
3.3358-3.4434	0.2865	186	0.227	3780	X-RAY DIFFRACTION	99
3.4434-3.5664	0.2698	211	0.2203	3718	X-RAY DIFFRACTION	99
3.5664-3.7091	0.2843	188	0.2148	3789	X-RAY DIFFRACTION	99
3.7091-3.8778	0.2599	220	0.2087	3768	X-RAY DIFFRACTION	99
3.8778-4.0821	0.241	205	0.1967	3763	X-RAY DIFFRACTION	99
4.0821-4.3377	0.2246	179	0.184	3768	X-RAY DIFFRACTION	99
4.3377-4.6722	0.2318	183	0.1905	3769	X-RAY DIFFRACTION	99
4.6722-5.1417	0.2123	222	0.1796	3716	X-RAY DIFFRACTION	99
5.1417-5.8841	0.2543	227	0.1976	3779	X-RAY DIFFRACTION	99
5.8841-7.4071	0.231	216	0.1962	3736	X-RAY DIFFRACTION	99
7.4071-42.865	0.2311	171	0.1949	3665	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	0.3085	0.0141	0.3743	1.8566	-0.4444	1.8271	0.0551	-0.0196	-0.1476	0.0727	-0.0218	-0.2352	0.2286	0.0909	-0.0643	0.2495	0.0001	0.0146	0.1865	-0.0224	0.3135	10.9727	-28.8868	1.3456
2	0.8416	0.3448	-0.0357	1.3735	-0.0456	0.8096	0.0003	-0.0522	-0.1153	-0.0261	0.0318	-0.108	0.0558	0.1227	-0.0528	0.2641	0.018	0.0111	0.2227	-0.032	0.296	13.1674	-25.1417	3.9749
3	3.0282	-0.861	-0.9376	1.7453	0.0353	3.5162	-0.0951	0.1695	0.0396	-0.1351	-0.0139	0.0333	0.0672	-0.1586	0.1317	0.2166	-0.0793	-0.095	0.1421	-0.0242	0.2693	-5.7277	-17.701	-4.0479
4	0.4471	0.1971	-0.5388	0.8842	0.365	0.7527	-0.0839	0.0756	0.0566	-0.1984	0.0806	0.1634	0.0563	-0.2195	-0.0175	0.3243	-0.0683	-0.0901	0.3388	0.0163	0.2899	-23.0718	-7.0435	-12.0677
5	3.1013	0.3301	-0.04	3.6536	0.0303	3.5346	-0.0528	-0.025	-0.1738	-0.1893	-0.0105	0.5738	0.5059	-0.92	0.0089	0.3573	-0.1738	-0.0389	0.5446	0.0164	0.5191	-38.8264	-21.0886	-9.5005
6	5.3673	0.9012	-0.333	0.1525	-0.1395	0.7936	0.1283	0.4213	0.0167	0.1834	0.0199	0.1307	0.2286	-0.1591	-0.0994	0.4763	-0.1512	-0.0784	0.3625	-0.0444	0.395	-29.7956	-25.3625	-14.9018
7	1.9235	0.4876	1.4534	1.0595	0.6742	2.3022	0.2315	0.1749	-0.4236	-0.2314	-0.1798	-0.0746	0.5209	-0.0497	-0.1129	0.3425	-0.0554	-0.0819	0.3024	-0.0297	0.2865	-22.7666	-22.5381	-22.4162
8	1.2211	0.2151	0.4737	0.9618	0.3662	0.4092	-0.1292	-0.1414	-0.0639	0.0982	0.002	0.1145	0.0892	-0.0807	0.1346	0.3419	-0.0215	-0.0337	0.2722	0.0135	0.2074	-20.4566	-9.7626	-6.7954
9	0.3433	-0.3802	-0.3605	2.0699	-0.8842	1.2132	0.027	0.0556	-0.114	-0.4356	-0.0782	0.225	0.0439	0.0399	0.0121	0.2936	0.0329	-0.0607	0.2881	-0.0142	0.2926	-24.6	-9.6516	-0.0236
10	1.7446	-0.4165	0.2419	2.5841	1.2571	1.4823	-0.0575	-0.0394	-0.0329	0.2373	0.0076	0.0522	0.1284	-0.0737	0.0216	0.3113	-0.0542	-0.0186	0.2537	0.1042	0.2977	-16.2323	6.6444	-6.1044
11	2.1487	-2.8706	0.7802	5.0067	-2.1593	1.3584	-0.2126	0.1488	-0.0951	-0.0117	0.2544	-0.0068	-0.0271	-0.0714	-0.0196	0.2374	-0.075	-0.0066	0.3857	-0.0557	0.351	15.1583	4.6774	-6.7139
12	2.4436	-1.2825	-0.2808	2.5404	0.6612	1.4836	-0.0091	-0.232	0.4116	0.4923	0.1482	-0.6908	-0.1846	0.2155	-0.1385	0.3776	-0.0617	-0.0925	0.3649	-0.0333	0.4169	32.1446	14.0861	18.4678
13	3.4367	-0.5501	2.2106	1.9484	0.0543	2.2946	-0.2687	0.294	0.4879	-0.3532	0.0162	-0.4955	-0.1568	0.0408	0.241	0.3273	-0.1167	0.0042	0.3457	0.0269	0.4246	29.9466	23.0984	4.7381
14	1.3694	-0.3701	-0.2168	2.923	1.303	0.4631	0.1157	0.21	-0.2161	0.095	-0.0841	-0.1799	-0.1467	0.1304	-0.017	0.2538	-0.05	-0.004	0.3063	0.0158	0.3011	21.3937	9.6645	3.4257
15	6.8588	-0.7204	0.8888	2.9241	-1.3949	2.346	-0.4666	-0.7794	-0.3239	0.6818	0.449	0.1797	-0.2331	-0.6789	0.0856	0.415	0.0383	0.1011	0.38	0.0121	0.3068	14.7003	6.6648	26.8118
16	0.8669	-0.3873	-0.2945	1.3894	0.2942	2.4684	-0.0273	-0.2066	-0.0676	0.302	0.0456	0.0709	-0.2446	0.1738	-0.0531	0.3087	-0.104	-0.073	0.261	0.015	0.3282	17.9076	6.8327	17.825
17	1.4359	0.7325	-0.3433	2.1692	-0.7133	2.4502	-0.1817	0.0327	-0.0467	-0.1705	0.0438	-0.245	0.196	0.1851	0.1001	0.2711	0.0267	0.0085	0.1967	-0.0627	0.3904	16.886	-7.2537	5.5077
18	3.1993	2.067	1.4796	3.1815	1.0035	2.6066	-0.0842	0.6997	-0.1174	-0.7772	0.5909	0.1597	-0.3659	0.4428	-0.1921	0.4868	-0.0142	-0.0505	0.2998	0.0249	0.3415	-9.7328	3.7409	-22.1857
19	1.7662	-0.3706	0.0773	1.5043	-0.0617	1.1319	0.0459	-0.0463	0.1436	-0.0936	-0.0638	0.0591	-0.3671	0.0591	-0.0537	0.3833	-0.0319	0.0035	0.2278	0.0036	0.3057	-5.7924	31.0494	1.851
20	6.1805	-1.1873	-0.2075	1.7685	-2.0271	2.8469	0.3443	-0.6176	0.0974	0.763	0.279	0.2104	-0.1973	-0.2723	-0.3331	0.5598	0.1758	0.0488	0.3327	-0.0236	0.4242	-22.558	38.419	2.857
21	1.5484	0.6327	-0.8537	6.0961	2.8393	2.5824	-0.3972	0.2507	0.3845	-0.0996	0.3632	0.8827	-0.3967	-0.2592	0.1333	0.498	0.1531	-0.0553	0.4354	0.0621	0.3911	-24.0717	32.8029	-6.9693
22	1.4274	-0.3951	0.4418	1.806	-0.6994	0.9189	0.0347	0.1465	0.1158	-0.132	-0.1288	0.0175	-0.2461	-0.0711	0.0967	0.3737	0.0138	-0.0288	0.219	0.0235	0.254	-11.9284	23.9309	-10.3588
23	2.4815	0.1537	-0.1832	0.0365	0.0591	1.8912	-0.0292	-0.0486	-0.1172	0.1299	-0.0211	0.0805	-0.0892	-0.1838	0.0497	0.3482	0.0326	0.0155	0.2304	-0.0364	0.3429	-16.1112	20.458	10.6442
24	2.2427	-0.6588	-0.6544	2.482	0.2192	2.7103	-0.0839	0.008	0.0112	-0.0912	-0.0304	0.2763	-0.1896	0.1723	0.1507	0.2855	-0.0348	-0.0098	0.204	0.0108	0.3339	5.412	20.4657	4.7473
25	2.1435	-0.2882	-0.474	1.3929	-0.7612	1.6088	0.1693	0.318	-0.4585	-0.3902	-0.3464	-0.2532	-0.0748	-0.1277	0.2083	0.3451	0.0351	-0.0024	0.5574	0.06	0.4706	-47.9746	-3.9671	-70.4136
26	1.1774	0.0626	0.1775	1.6954	-0.5729	1.5412	-0.0247	-0.1616	-0.2474	0.1469	-0.0177	0.3254	0.2005	-0.2555	0.0544	0.2784	-0.0826	0.069	0.5499	0.0085	0.4211	-69.728	-6.0045	-39.3071
27	4.9836	-0.7923	-3.2189	0.5007	0.8312	3.203	-0.087	0.5662	-0.6153	-0.3299	-0.2902	0.3083	0.3411	-0.507	0.3361	0.4778	-0.0642	0.0539	0.5136	-0.0929	0.377	-69.074	-16.9136	-51.9683
28	0.9269	-0.024	-0.3019	1.5406	0.5129	1.2812	0.0923	0.3083	-0.077	-0.1168	-0.1008	0.2279	0.1786	-0.4097	-0.002	0.2279	-0.0334	-0.0192	0.5325	-0.018	0.3045	-62.3036	-3.8799	-52.5685
29	2.1801	-1.463	-0.6788	3.9752	0.3525	1.0338	-0.0448	-0.2761	-0.0644	0.5608	0.0242	0.0968	0.2555	-0.1399	0.0278	0.3635	-0.0657	-0.0127	0.461	0.0634	0.3222	-56.7655	-2.9799	-33.8717
30	1.4048	0.9972	-1.5015	1.9665	-0.5498	1.8634	-0.2328	0.0878	-0.0191	0.1115	0.0404	0.2968	-0.3386	-0.2892	0.1102	0.2507	0.1235	0.0289	0.4074	-0.0237	0.3178	-55.6128	14.3992	-43.7943
31	0.5043	0.6752	0.5305	1.4847	0.1575	0.8864	-0.0196	0.0557	0.1932	0.2518	0.0243	0.075	-0.0859	-0.1819	-0.0107	0.3271	0.0617	-0.0396	0.36	0.0719	0.386	-45.9267	32.2629	-49.9318
32	4.8791	0.3337	0.0484	1.267	-1.1432	1.8862	-0.2323	-0.505	0.4074	0.4194	-0.0217	0.0426	-0.6946	-0.4556	0.2101	0.5192	0.1135	0.11	0.4234	-0.1013	0.4421	-52.6794	42.5254	-29.4339
33	0.9384	-0.3534	-0.27	1.1399	-0.3832	1.5323	-0.0506	0.0155	0.597	-0.1301	0.0431	0.0819	-0.7752	-0.6329	0.1411	0.414	0.2272	0.1174	0.592	-0.0156	0.5534	-63.2403	39.2316	-35.4992
34	0.833	1.4286	0.9591	3.1461	1.1631	1.9528	-0.2241	0.0794	0.2596	-0.1207	-0.0313	1.1998	0.0122	-0.4376	0.1012	0.3716	0.1757	-0.0362	0.4917	0.0171	0.5272	-64.8914	37.7994	-45.9902
35	0.2574	0.3247	-0.462	1.7777	-0.2495	0.7958	0.0314	-0.0204	0.1025	-0.1782	0.0707	0.2613	-0.109	-0.3681	-0.0293	0.3258	0.0908	-0.0069	0.3594	0.0142	0.3194	-50.5622	29.0256	-48.1511
36	1.5566	0.0321	1.2529	0.8709	0.9781	2.9174	0.1348	-0.1812	-0.089	0.2085	0.0756	0.0961	0.2815	-0.1385	-0.2538	0.3237	0.1234	0.0085	0.3976	-0.0218	0.2904	-41.5107	28.9081	-29.9239
37	1.4706	0.7019	1.0482	1.6431	-0.1245	1.4281	0.0223	0.0274	0.2184	-0.0282	0.078	0.1173	-0.1517	-0.1194	-0.1275	0.2253	0.0742	0.0108	0.2491	0.0246	0.308	-41.2409	29.5235	-42.8262
38	7.1463	-2.5869	0.1974	7.9438	0.4065	4.5169	-0.8283	-0.241	-0.2006	1.1857	0.0023	0.1305	0.1949	0.893	0.7961	0.3239	0.0019	0.0379	0.3919	0.0126	0.3238	-25.6326	21.3405	-39.4982
39	1.7076	0.37	0.2152	1.2883	-0.5942	1.0003	-0.0667	0.0585	-0.2833	-0.3746	0.0723	0.0521	0.1166	-0.2136	0.0093	0.4361	0.0162	0.0005	0.3946	-0.1029	0.2751	-32.914	-15.2234	-61.42
40	5.1585	-0.3402	1.1212	6.8814	-0.6747	5.4896	0.3388	-0.1367	-0.8149	0.9459	0.0696	-0.8278	0.3592	0.7968	-0.2352	0.3052	0.0898	0.1093	0.4242	-0.0925	0.6059	-15.9975	-28.3898	-60.7097
41	1.9685	-0.3694	1.6671	4.7033	-2.7604	2.9453	0.5277	0.9313	-0.4525	-0.6722	-0.5147	-0.4074	0.4699	0.3878	-0.1058	0.3717	0.0757	0.1265	0.6267	-0.1292	0.4503	-15.9385	-21.0056	-67.8674
42	0.9042	-0.4693	-0.1216	1.0097	0.2509	0.5541	-0.0165	0.0759	-0.1356	-0.0137	-0.0428	-0.0964	0.1957	0.0764	0.0268	0.3225	0.0067	-0.0147	0.3147	-0.0325	0.2446	-27.2563	-13.1353	-59.4532
43	3.2145	0.0622	0.4012	5.7337	0.277	1.8869	-0.2744	0.0642	-0.0518	0.0483	0.1652	-0.1572	0.1214	0.2696	0.107	0.1843	0.0329	0.0399	0.4282	0.0256	0.3163	-45.4452	-8.6277	-53.0016
44	0.9581	-0.0906	-0.3393	1.0547	0.4315	0.403	0.1266	0.0435	0.1452	-0.0676	-0.0331	-0.1841	0.0643	0.1553	-0.0766	0.3486	0.0016	0.0379	0.4271	0.0976	0.2534	-15.4047	18.5656	-60.71
45	2.3027	-0.1158	0.0696	2.9075	0.8864	2.9553	0.0557	0.3571	0.4594	-0.2066	-0.0178	-0.5208	-0.3157	0.6603	-0.2117	0.2593	-0.1033	0.0044	0.4802	0.0589	0.5202	-0.384	32.1215	-54.181
46	1.5501	0.109	-0.4198	0.7159	0.0522	0.8983	-0.0208	0.1143	0.1477	-0.0265	-0.024	-0.1814	0.0628	0.0919	0.0392	0.289	0.0162	0.0296	0.3527	0.0777	0.2791	-16.1591	26.3818	-58.1044
47	4.6893	-1.2987	1.2609	2.7608	-1.688	2.8181	-0.3596	-0.2655	0.2739	0.5548	-0.0321	-0.3305	-0.2029	-0.0576	0.3297	0.3598	0.0476	-0.0205	0.3604	-0.0093	0.2141	-17.0457	25.5027	-41.2986
48	3.1678	-0.3516	-0.4209	1.9768	-0.4032	0.1021	0.0501	0.0573	0.1907	0.0069	-0.1063	0.0623	0.1234	-0.0269	0.094	0.2593	0.026	0.006	0.3233	-0.0248	0.1981	-19.1725	4.4979	-59.1421

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -3 through 230 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 231 through 446 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 447 through 486 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid -2 through 77 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 78 through 230 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 231 through 257 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 258 through 293 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 294 through 389 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 390 through 445 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 446 through 486 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid -2 through 26 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 27 through 242 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 243 through 293 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 294 through 363 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 364 through 389 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 390 through 445 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 446 through 486 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid -4 through 12 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 13 through 77 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 78 through 230 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 231 through 257 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 258 through 355 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 356 through 427 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 428 through 486 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid -4 through 12 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 13 through 242 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 243 through 270 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 271 through 355 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 356 through 445 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 446 through 486 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid -2 through 56 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 57 through 230 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 231 through 257 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 258 through 293 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 294 through 355 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 356 through 389 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 390 through 471 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 472 through 487 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid -2 through 77 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 78 through 232 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 233 through 257 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 258 through 445 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 446 through 486 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid -1 through 77 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 78 through 232 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 233 through 389 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 390 through 427 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 428 through 486 )

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