PDB-4myx: Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, ...

ID or keywords:

Entry

Database: PDB / ID: 4myx

Title

Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Bacillus anthracis str. Ame complexed with P32

Components

Inosine-5'-monophosphate dehydrogenase

Keywords

OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Center for Structural Genomics of Infectious Diseases / CSGID / TIM barrel / alpha-beta structure / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

Function / homology

Function and homology information

IMP dehydrogenase activity / IMP dehydrogenase / GMP biosynthetic process / GTP biosynthetic process / nucleotide binding / metal ion binding / cytoplasm
Similarity search - Function

Biological species

Bacillus anthracis (anthrax bacterium)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.701 Å

Authors

Kim, Y. / Makowska-Grzyska, M. / Gu, M. / Gorla, S.K. / Hedstrom, L. / Anderson, W.F. / Joachimiak, A. / CSGID / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To be Published
Title: Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Bacillus anthracis str. Ame complexed with P32
Authors: Kim, Y. / Makowska-Grzyska, M. / Gu, M. / Anderson, W.F. / Joachimiak, A.

History

Deposition	Sep 28, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 23, 2014	Provider: repository / Type: Initial release
Revision 1.1	May 17, 2017	Group: Database references / Structure summary
Revision 1.2	Jan 24, 2018	Group: Structure summary / Category: audit_author / Item: _audit_author.name
Revision 1.3	Sep 20, 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_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4myx.cif.gz	1 MB	Display	PDBx/mmCIF format
PDB format	pdb4myx.ent.gz	882.6 KB	Display	PDB format
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Validation report

Summary document	4myx_validation.pdf.gz	5.2 MB	Display	wwPDB validaton report
Full document	4myx_full_validation.pdf.gz	5.2 MB	Display
Data in XML	4myx_validation.xml.gz	104 KB	Display
Data in CIF	4myx_validation.cif.gz	136.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/my/4myx ftp://data.pdbj.org/pub/pdb/validation_reports/my/4myx	HTTPS FTP

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Related structure data

Related structure data	3tsdS 3tsb 3usb 4mjm 4my1 4my8 4my9 4mya 4qm1 S: Starting model for refinement
Similar structure data	5uuw-1 4my1-2 6mgu-2 5urs-1 5uzs-d 6mgu-1 5urr-1 4x3z-2 4zqr-d 5uuw-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

334 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
167 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	85.365, 89.820, 104.502
Angle α, β, γ (deg.)	81.41, 90.42, 83.50
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 / IMP dehydrogenase / IMPD / IMPDH Mass: 40709.574 Da / Num. of mol.: 8 / Fragment: IMPDH-delta-L-CBS / Mutation: CBS domain (residues 92-220) is replaced with GG Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus anthracis (anthrax bacterium) / Strain: Ames / Gene: guaB, BA_0008, BAS0011, GBAA_0008 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 magic References: UniProt: Q81W29, UniProt: A0A6L8P2U9*PLUS, IMP dehydrogenase

#1: Protein

Inosine-5'-monophosphate dehydrogenase / IMP dehydrogenase / IMPD / IMPDH

Mass: 40709.574 Da / Num. of mol.: 8 / Fragment: IMPDH-delta-L-CBS / Mutation: CBS domain (residues 92-220) is replaced with GG
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Bacillus anthracis (anthrax bacterium) / Strain: Ames / Gene: guaB, BA_0008, BAS0011, GBAA_0008 / Plasmid: pMCSG7 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21 magic
References: UniProt: Q81W29, UniProt: A0A6L8P2U9*PLUS, IMP dehydrogenase

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Non-polymers , 8 types, 451 molecules

#2: Chemical	ChemComp-IMP / INOSINIC ACID Mass: 348.206 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₃N₄O₈P
#3: Chemical	ChemComp-2F0 / 2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)carbamoyl]amino}benzamide / P32 Mass: 388.848 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₉H₂₁ClN₄O₃
#4: Chemical	ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: CH₂O₂
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Chemical	ChemComp-MLI / MALONATE ION Mass: 102.046 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₂O₄
#7: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂H₆O₂
#8: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO₄
#9: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 403 / 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: 2.42 Å³/Da / Density % sol: 49.1 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 5 % w/v Tacsimate, 0.1 M HEPES, pH 7.0, 10% w/v PEGMME 5000, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97921 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 23, 2012 / Details: mirrors
Radiation	Monochromator: double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97921 Å / Relative weight: 1
Reflection	Resolution: 2.7→50 Å / Num. all: 82135 / Num. obs: 82135 / % possible obs: 98.4 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 2.3 % / B_iso Wilson estimate: 45.22 Å² / R_sym value: 0.125 / Net I/σ(I): 6.4
Reflection shell	Resolution: 2.7→2.75 Å / Redundancy: 2.2 % / Mean I/σ(I) obs: 1.9 / R_sym value: 0.584 / % possible all: 98

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
HKL-3000		data collection
HKL-3000		phasing
MOLREP		phasing
PHENIX	(phenix.refine: 1.8.1_1161)	refinement
HKL-3000		data reduction
HKL-3000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDBID ENTRY 3TSD

3tsd

Resolution: 2.701→41.897 Å / SU ML: 0.38 / Isotropic thermal model: mixed / σ(F): 1.96 / Phase error: 29.49 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2601	4096	5 %
R_work	0.2176	-	-
obs	0.2197	81984	98.04 %
all	-	81984	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 47.1 Å²

Refinement step

Cycle: LAST / Resolution: 2.701→41.897 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20636	0	526	403	21565

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	21637
X-RAY DIFFRACTION	f_angle_d	0.762	29264
X-RAY DIFFRACTION	f_dihedral_angle_d	14.442	7992
X-RAY DIFFRACTION	f_chiral_restr	0.124	3377
X-RAY DIFFRACTION	f_plane_restr	0.002	3763

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 (%)
2.701-2.7327	0.3481	131	0.2877	2532	X-RAY DIFFRACTION	92
2.7327-2.7661	0.4066	153	0.2819	2709	X-RAY DIFFRACTION	98
2.7661-2.8011	0.307	145	0.2737	2635	X-RAY DIFFRACTION	98
2.8011-2.8379	0.3069	130	0.2822	2737	X-RAY DIFFRACTION	98
2.8379-2.8768	0.3508	136	0.2724	2639	X-RAY DIFFRACTION	98
2.8768-2.9179	0.3272	147	0.274	2695	X-RAY DIFFRACTION	98
2.9179-2.9614	0.2988	119	0.2678	2700	X-RAY DIFFRACTION	98
2.9614-3.0077	0.3229	143	0.2804	2684	X-RAY DIFFRACTION	98
3.0077-3.057	0.3399	146	0.2616	2686	X-RAY DIFFRACTION	98
3.057-3.1097	0.3222	142	0.2618	2691	X-RAY DIFFRACTION	98
3.1097-3.1662	0.3192	136	0.2593	2713	X-RAY DIFFRACTION	98
3.1662-3.2271	0.3381	155	0.2484	2647	X-RAY DIFFRACTION	98
3.2271-3.2929	0.2884	141	0.2465	2710	X-RAY DIFFRACTION	98
3.2929-3.3645	0.3003	139	0.2431	2698	X-RAY DIFFRACTION	98
3.3645-3.4427	0.2799	116	0.2325	2741	X-RAY DIFFRACTION	98
3.4427-3.5288	0.2665	134	0.2263	2703	X-RAY DIFFRACTION	98
3.5288-3.6241	0.3111	144	0.2241	2668	X-RAY DIFFRACTION	99
3.6241-3.7307	0.2565	146	0.2068	2724	X-RAY DIFFRACTION	98
3.7307-3.851	0.2148	153	0.2031	2648	X-RAY DIFFRACTION	98
3.851-3.9886	0.2514	141	0.1936	2711	X-RAY DIFFRACTION	98
3.9886-4.1481	0.2253	149	0.1836	2659	X-RAY DIFFRACTION	99
4.1481-4.3367	0.2191	144	0.1824	2725	X-RAY DIFFRACTION	98
4.3367-4.5651	0.216	122	0.1818	2703	X-RAY DIFFRACTION	99
4.5651-4.8508	0.2357	161	0.1781	2695	X-RAY DIFFRACTION	99
4.8508-5.2246	0.2146	159	0.1781	2682	X-RAY DIFFRACTION	98
5.2246-5.7492	0.2402	128	0.2091	2694	X-RAY DIFFRACTION	99
5.7492-6.5784	0.2177	144	0.2107	2700	X-RAY DIFFRACTION	98
6.5784-8.2776	0.2148	134	0.2041	2712	X-RAY DIFFRACTION	99
8.2776-41.9017	0.2246	158	0.2018	2647	X-RAY DIFFRACTION	97

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.3296	0.2049	0.0177	1.4234	-0.0886	0.4945	0.032	0.037	0.0131	0.1627	0.0118	-0.1895	0.0059	0.1147	-0.0452	0.3955	0.0479	-0.063	0.3616	-0.0228	0.3033	19.3827	-4.0532	14.6346
2	3.1706	-1.0544	-0.0497	2.4776	-0.248	2.6597	-0.2718	-0.1372	-0.2968	0.1261	0.1773	-0.7037	0.5786	0.5715	0.1079	0.5196	0.1604	-0.0688	0.4905	-0.0122	0.501	37.3884	-20.3868	9.8974
3	4.6231	-1.4306	2.0031	1.3623	-0.0671	2.898	0.1145	-0.074	-0.9133	0.2837	0.0461	-0.0715	0.7581	0.504	-0.224	0.5588	0.1132	-0.092	0.4461	0.0956	0.4861	25.5226	-24.2967	19.8839
4	1.9889	-1.1156	0.8337	2.0893	-0.5575	3.1974	-0.1365	-0.181	-0.1702	0.007	0.0281	-0.0429	0.1501	-0.0363	0.0988	0.4246	-0.0131	-0.012	0.2538	0.0003	0.3212	17.3617	-14.5913	17.2801
5	1.474	0.0379	2.2102	2.3842	-1.6842	4.1965	0.2914	0.2162	-0.1582	0.0304	-0.1128	0.0993	0.0845	0.3612	-0.2711	0.2755	0.0147	-0.0156	0.2784	-0.0139	0.2699	22.1086	-5.0423	11.1831
6	4.4835	3.5646	-0.2486	5.5068	-3.1737	7.7459	-0.1759	0.6508	-0.1674	-0.5858	0.054	-0.244	-0.0674	0.8428	0.0458	0.444	-0.0543	0.0394	0.5712	-0.0398	0.5086	29.4521	-10.9275	-9.9963
7	8.2671	4.8038	-2.3707	5.8484	-1.3799	3.1331	-0.3751	0.2295	-0.5671	-0.5734	0.0272	-0.2231	0.4303	0.0059	0.4218	0.4256	0.085	-0.0392	0.4281	-0.0318	0.3097	22.2173	-19.6135	-3.9345
8	3.592	-0.63	0.5142	1.3121	0.6506	0.5352	-0.0662	-0.1238	0.2834	0.2646	0.0148	-0.217	-0.1063	0.0756	0.1033	0.4366	-0.0312	-0.0185	0.2647	0.0109	0.3559	20.8128	5.6836	11.9215
9	2.0223	-2.1675	1.0301	1.8921	-0.6461	2.3159	0.7864	0.6889	-1.1744	-0.992	-0.1084	0.008	0.1693	0.3514	-0.5502	0.4946	-0.0688	0.0498	0.4557	-0.1675	0.5691	19.1414	8.0016	-6.5848
10	1.8946	0.119	0.2518	1.2412	0.1522	1.5543	-0.0641	0.1088	0.3154	0.1046	0.0026	-0.2184	-0.3939	0.0853	0.0507	0.4622	-0.0232	0.0096	0.2739	-0.0373	0.4205	10.7204	28.5087	2.6148
11	0.8733	0.1394	0.5067	3.7337	0.9488	1.52	-0.0857	-0.1421	0.247	0.181	0.0596	-0.1776	-0.4085	0.1684	0.0363	0.4138	-0.0363	-0.0191	0.3273	-0.0365	0.2932	14.0061	26.3248	9.7748
12	3.9008	-2.1335	1.7769	3.3715	-2.1076	5.4106	0.1282	0.5066	0.2996	-0.1992	-0.347	-0.537	-0.1328	0.5824	0.1284	0.4287	-0.1261	0.0532	0.3282	0.0308	0.3478	19.7058	19.8191	-11.4839
13	4.4096	0.7624	-1.4134	4.2936	-0.7195	4.2786	0.0929	0.0195	0.0719	-0.1691	-0.0686	-0.2774	-0.0605	-0.0979	0.0226	0.2734	0.0557	-0.0359	0.2719	0.0356	0.3432	-5.0065	20.8213	-4.3795
14	8.4731	-3.9845	1.0014	4.0855	-0.8978	1.3912	-0.0855	-0.1818	-0.2993	0.1659	0.1003	0.6445	-0.2826	-0.0168	0.0238	0.4188	-0.0497	0.0224	0.1818	-0.0269	0.318	-7.7179	-10.8507	10.8844
15	3.3058	0.5711	1.4621	1.6827	0.3118	1.9223	0.115	-0.0103	-0.5446	-0.2053	0.1334	0.2136	0.4969	-0.1511	-0.2677	0.5026	-0.0715	0.0363	0.2406	0.0323	0.4357	-11.3047	-36.5634	-6.0413
16	0.3026	-0.1981	0.1052	3.5814	2.1014	1.3126	-0.1086	0.0603	-0.1782	-0.2229	0.1047	1.1362	0.1604	-0.2807	-0.0193	0.5241	-0.1653	0.0518	0.4489	0.028	0.7154	-25.3486	-31.8658	-1.6272
17	1.5147	-0.6042	-0.8599	4.2172	-1.6085	3.5482	0.0089	0.0913	-0.0832	0.1902	0.225	0.5902	0.2675	-0.2432	-0.2386	0.3785	-0.0417	-0.0097	0.2875	-0.0173	0.3494	-18.3495	-18.4438	1.5471
18	1.8635	0.5126	-0.7271	3.6548	0.9737	0.5305	-0.0284	0.0397	-0.1161	-0.0721	-0.0443	0.0375	-0.0911	-0.0023	0.053	0.3144	0.0142	-0.0013	0.2684	0.0745	0.3397	-7.4795	-23.9652	1.5722
19	2.5083	-1.5149	0.8428	1.4939	0.2195	2.6981	0.282	0.5526	-0.1721	-0.2862	-0.2161	-0.0026	0.2791	0.1968	-0.0702	0.342	-0.0966	0.0543	0.2208	-0.0116	0.3196	-3.3987	-23.058	-12.8819
20	4.2048	0.3805	-2.6268	5.5801	0.3211	4.8712	0.0527	-0.1775	-0.0123	-0.2725	-0.1754	0.1666	0.1907	0.3562	0.097	0.2872	0.0198	-0.1174	0.3082	0.0353	0.2384	6.2409	-17.4878	4.6911
21	1.4147	1.276	1.682	2.9618	1.9155	2.7171	0.1353	-0.1972	0.0697	0.2444	-0.3264	0.2045	0.1762	-0.1613	0.2433	0.3504	-0.0381	0.1058	0.3878	0.0052	0.4174	-16.1919	3.5577	5.7345
22	1.6516	1.2343	-0.6285	4.3621	-0.4882	2.2546	-0.0303	0.0898	0.1999	-0.4665	0.0788	0.6387	-0.4076	-0.4957	-0.0222	0.3548	0.0935	-0.1264	0.3733	-0.0206	0.4718	-31.0688	13.686	-18.7054
23	2.9312	2.1808	3.2726	1.5935	2.5315	5.3537	-0.2901	0.0393	0.3065	-0.3284	0.0326	0.5352	-0.4327	-0.2157	0.3365	0.4085	0.0456	-0.0613	0.3411	0.0601	0.599	-30.5659	24.5609	-12.6872
24	1.8543	-0.2954	0.7136	2.3225	-0.4925	1.6895	-0.1533	-0.0443	0.1707	0.0266	0.0793	0.4669	-0.2113	-0.3058	0.0621	0.3165	0.0547	-0.0074	0.3001	-0.0241	0.3497	-24.3031	14.9286	-2.6879
25	5.0008	1.5594	2.2274	9.8994	3.5969	5.6331	0.0164	0.6633	-0.0363	-1.4186	-0.0445	0.1353	-0.5121	0.3305	0.0151	0.4995	0.0958	0.0192	0.4468	0.0682	0.3317	-13.779	11.3219	-25.0282
26	5.3965	1.7192	-0.0939	4.5885	-0.681	3.4791	-0.4984	0.664	0.642	-1.2	0.5446	0.0634	-0.6686	-0.0406	0.0558	0.3434	0.0121	-0.0139	0.4693	0.0956	0.4312	-10.7414	15.0855	-20.7317
27	2.125	-1.2632	0.0838	2.2666	0.1101	2.1581	-0.0972	0.2013	0.0995	-0.0723	0.0112	0.1646	0.1008	-0.0955	0.0799	0.3141	-0.0537	-0.043	0.2393	0.0763	0.3271	-19.0836	-6.6766	-7.5258
28	1.6353	0.2804	-0.0557	1.3333	-0.3791	1.4828	0.0054	-0.2205	0.1887	0.0227	0.0564	0.2077	-0.0036	-0.1014	-0.0491	0.2582	0.0267	0.0253	0.3329	-0.0682	0.2287	16.6606	3.7015	-41.6357
29	8.217	-1.2731	1.3041	5.0479	-0.4364	5.7221	0.0254	-0.241	0.7444	-0.2222	-0.1713	0.5582	-0.9345	-0.7747	0.1075	0.4622	0.1226	-0.0025	0.422	-0.0956	0.4246	4.9033	18.8269	-46.5651
30	2.2731	0.2915	-0.1543	2.577	-0.3405	1.504	-0.0965	-0.0701	0.2153	0.0911	0.0291	0.2855	-0.0383	-0.236	0.0596	0.2842	-0.0084	0.0305	0.3375	-0.046	0.3428	18.0694	9.0536	-44.6405
31	0.7488	-0.1102	0.3289	2.1336	-0.6344	1.1485	0.1727	-0.0118	-0.0207	0.0021	-0.1031	0.2265	-0.0349	-0.1013	-0.0906	0.2559	-0.0261	0.0243	0.3527	-0.0291	0.379	18.8788	-3.84	-49.3059
32	2.1319	0.0437	-0.169	1.4393	-0.2137	0.3883	-0.0356	-0.0233	0.1999	0.1413	0.0281	-0.2372	-0.2168	-0.0312	0.034	0.5606	-0.1424	-0.0266	0.3335	-0.0465	0.3184	46.5433	16.752	-52.7308
33	0.7395	-0.5019	0.1007	2.0944	-0.282	1.24	-0.0579	0.0969	0.3376	-0.1341	-0.0843	-0.4239	-0.3411	0.4343	0.1559	0.5202	-0.2104	0.0217	0.4882	-0.002	0.491	56.8835	20.7798	-62.0413
34	0.9728	-0.5154	-0.1188	1.7406	0.5561	1.803	-0.0597	0.1449	-0	-0.1997	-0.0534	0.0606	-0.1781	0.0366	0.0996	0.4127	-0.0864	-0.0191	0.3228	-0.0035	0.339	39.7495	12.7937	-63.9368
35	1.8517	-0.0314	0.2632	1.1456	0.158	0.7918	0.1388	-0.1336	-0.2445	0.3785	-0.0594	0.0273	0.116	0.1274	-0.0784	0.4415	-0.0475	0.0157	0.4341	0.071	0.3609	36.2687	-25.6716	-38.4798
36	4.7902	-0.2897	-1.0912	1.9001	0.3733	4.6157	0.0857	0.1907	-0.6455	-0.0975	-0.0571	0.3181	0.7063	-0.6575	-0.0099	0.5346	-0.1491	-0.0025	0.4196	0.0723	0.4927	19.3733	-42.7443	-44.3235
37	0.8786	-0.7777	-0.3187	1.7746	1.702	1.9925	0.0478	-0.2274	-0.2588	0.2294	-0.0684	0.274	0.4152	-0.4539	0.0714	0.5422	-0.1847	0.1144	0.6672	0.072	0.5264	16.3114	-36.57	-34.7847
38	1.9117	0.5216	-0.94	3.6179	-0.9205	1.5834	0.0668	-0.4544	-0.2068	0.5601	-0.1521	-0.1087	0.1378	0.115	0.0763	0.4135	-0.0512	-0.0138	0.3721	0.0326	0.2971	28.0864	-27.2062	-35.4186
39	3.0906	-1.5061	-3.1639	1.39	-0.0514	7.3557	0.1603	0.4945	-0.1354	-0.3979	-0.1703	0.671	0.604	-0.5541	0.0302	0.4205	-0.0172	-0.0608	0.35	-0.1041	0.4616	23.5554	-32.5011	-62.3415
40	2.0139	3.5302	-1.4264	6.1504	-1.5046	7.8494	0.0008	-0.856	0.2714	-0.3803	0.3964	1.2449	0.9342	-0.9006	-0.4264	0.467	-0.0458	-0.1018	0.447	0.0278	0.6243	10.0693	-23.0177	-48.8369
41	3.5909	-0.339	2.5711	1.9046	0.757	3.9878	0.3981	0.1845	-0.6711	0.0209	0.1979	0.0377	0.4172	-0.1366	-0.5767	0.3543	-0.081	0.0755	0.3151	0.0507	0.3186	36.3781	-34.0704	-53.8441
42	2.0864	-0.5778	0.8987	3.724	0.9072	3.4772	-0.069	0.082	0.1468	0.1865	-0.1062	0.0203	0.2676	0.2217	0.1402	0.213	-0.0413	0.0166	0.4004	0.0236	0.3041	45.912	-24.2068	-49.6713
43	0.7266	0.0651	-0.2899	1.5588	0.2791	1.6727	-0.0349	-0.0496	0.0225	-0.0175	0.0317	-0.3665	0.1138	0.4883	0.0252	0.2567	0.0261	-0.0132	0.4559	0.016	0.4421	66.5915	-19.4013	-59.3288
44	4.2259	-0.0528	-2.0403	1.1639	0.5223	5.5302	-0.22	-0.0527	-0.4404	-0.1648	-0.19	-0.049	0.4021	0.3453	0.4643	0.3908	0.0789	0.0039	0.4443	0.0147	0.5063	70.6483	-33.3746	-56.6444
45	1.6279	-0.7216	-0.7745	2.5345	0.4628	1.9695	-0.0133	-0.3778	0.0202	0.3762	0.0251	-0.4733	0.2486	0.4937	-0.0136	0.3049	0.0056	-0.052	0.4522	0.0033	0.3054	64.0523	-21.7323	-49.6322
46	1.8339	0.6034	-1.5742	3.8603	-1.886	5.5887	-0.0273	0.2155	0.5468	-0.5313	-0.2765	0.0592	0.7744	-0.249	0.2718	0.3376	0.0571	0.0304	0.5648	-0.0073	0.4561	56.7607	-19.4149	-71.0844
47	5.7725	4.8041	-4.1108	9.0733	-5.8651	7.173	-0.4978	0.4236	-0.4133	-1.0204	0.6228	0.0424	1.0591	-0.1882	-0.1557	0.3573	0.0505	-0.0863	0.4532	-0.0341	0.3155	51.6031	-28.423	-66.6712
48	0.573	0.1819	-1.2599	1.5506	-0.1919	3.0005	0.0353	-0.0537	-0.1234	0.0718	-0.0858	-0.1782	0.132	0.1927	0.0257	0.2773	-0.0435	0.0205	0.4061	-0.0437	0.4603	58.9033	-2.1312	-60.9505

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 333 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 334 through 368 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 369 through 389 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 390 through 427 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 428 through 471 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 472 through 487 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid -4 through 232 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 233 through 363 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 364 through 427 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 428 through 486 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid -1 through 26 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 27 through 232 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 233 through 283 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 284 through 319 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 320 through 377 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 378 through 445 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 446 through 486 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid -2 through 28 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 29 through 232 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 233 through 257 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 258 through 363 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 364 through 399 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 400 through 427 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 428 through 486 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid -3 through 77 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 78 through 257 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 258 through 389 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 390 through 486 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid -2 through 56 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 57 through 355 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 356 through 486 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid -4 through 56 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 57 through 232 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 233 through 257 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 258 through 368 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 369 through 389 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 390 through 417 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 418 through 445 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 446 through 486 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid -2 through 232 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 233 through 257 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 258 through 355 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 356 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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