PDB-2rir: Crystal structure of dipicolinate synthase, A chain, from Bacillu...

ID or keywords:

Entry

Database: PDB / ID: 2rir

Title

Crystal structure of dipicolinate synthase, A chain, from Bacillus subtilis

Components

Dipicolinate synthase, A chain

Keywords

OXIDOREDUCTASE / structural genomics / APC1343 / Dipicolinate synthase / PSI-2 / Protein Structure Initiative / Midwest Center for Structural Genomics / MCSG / Amino-acid biosynthesis / Diaminopimelate biosynthesis / Lysine biosynthesis / Sporulation

Function / homology

Function and homology information

Oxidoreductases; Acting on the CH-CH group of donors; With NAD+ or NADP+ as acceptor / sporulation resulting in formation of a cellular spore / oxidoreductase activity
Similarity search - Function

Biological species

Bacillus subtilis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.79 Å

Authors

Osipiuk, J. / Quartey, P. / Moy, S. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: Crystal structure of dipicolinate synthase, A chain, from Bacillus subtilis.
Authors: Osipiuk, J. / Quartey, P. / Moy, S. / Joachimiak, A.

History

Deposition	Oct 12, 2007	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 23, 2007	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Oct 25, 2017	Group: Refinement description / Category: software Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.3	Nov 6, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn / 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_conn.pdbx_leaving_atom_flag / _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	2rir.cif.gz	455.4 KB	Display	PDBx/mmCIF format
PDB format	pdb2rir.ent.gz	382.4 KB	Display	PDB format
PDBx/mmJSON format	2rir.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	2rir_validation.pdf.gz	2.5 MB	Display	wwPDB validaton report
Full document	2rir_full_validation.pdf.gz	2.5 MB	Display
Data in XML	2rir_validation.xml.gz	102.5 KB	Display
Data in CIF	2rir_validation.cif.gz	128.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ri/2rir ftp://data.pdbj.org/pub/pdb/validation_reports/ri/2rir	HTTPS FTP

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Related structure data

Similar structure data	4hao-3 3tht-7 4w9u-d 3tht-5 3afo-1 3thp-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) Search similar-shape structures by Omokage search (details) 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	TargetDB: APC1343

Similar structure data

Other databases

TargetDB: APC1343

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Dipicolinate synthase, A chain

B: Dipicolinate synthase, A chain

C: Dipicolinate synthase, A chain

D: Dipicolinate synthase, A chain

E: Dipicolinate synthase, A chain

F: Dipicolinate synthase, A chain

G: Dipicolinate synthase, A chain

H: Dipicolinate synthase, A chain

hetero molecules

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

1

A: Dipicolinate synthase, A chain

B: Dipicolinate synthase, A chain

C: Dipicolinate synthase, A chain

D: Dipicolinate synthase, A chain

hetero molecules

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

2

E: Dipicolinate synthase, A chain

F: Dipicolinate synthase, A chain

G: Dipicolinate synthase, A chain

H: Dipicolinate synthase, A chain

hetero molecules

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

3

A: Dipicolinate synthase, A chain

B: Dipicolinate synthase, A chain

hetero molecules

defined by software
66.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

C: Dipicolinate synthase, A chain

D: Dipicolinate synthase, A chain

hetero molecules

defined by software
66.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Dipicolinate synthase, A chain

G: Dipicolinate synthase, A chain

hetero molecules

defined by software
66.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Dipicolinate synthase, A chain

H: Dipicolinate synthase, A chain

hetero molecules

defined by software
66.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	261.578, 75.108, 200.464
Angle α, β, γ (deg.)	90.000, 119.740, 90.000
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	B-503- HOH

Details

Authors state that the biological unit of this protein is unknown.

#1: Protein	Dipicolinate synthase, A chain Mass: 32520.553 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus subtilis (bacteria) / Strain: 168 / Gene: spoVFA, dpaA, BSU16730 / Plasmid: pMCSG7 / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q04809
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Cl
#3: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 121 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.29 Å³/Da / Density % sol: 62.57 %
Crystal grow	Temperature: 294 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 0.2 M Lithium sulfate, 0.1 M Tris buffer, 25% PEG 3350, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9792 Å
Detector	Type: SBC-2 / Detector: CCD / Date: Jul 9, 2003
Radiation	Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 2.79→40 Å / Num. all: 81355 / Num. obs: 81355 / % possible obs: 97 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / B_iso Wilson estimate: 61.3 Å² / R_merge(I) obs: 0.146 / Χ²: 1.171 / Net I/σ(I): 5.5
Reflection shell	Resolution: 2.79→2.9 Å / R_merge(I) obs: 0.774 / Mean I/σ(I) obs: 1.37 / Num. unique all: 7396 / Χ²: 0.625 / % possible all: 88.6

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
REFMAC		refinement
PDB_EXTRACT	3	data extraction
SBC-Collect		data collection
HKL-2000		data reduction
SHELXD		phasing
SOLVE		phasing
RESOLVE		phasing
HKL-2000		data scaling

Refinement

Resolution: 2.79→40 Å / Cor.coef. F_o:F_c: 0.935 / Cor.coef. F_o:F_c free: 0.894 / SU B: 29.656 / SU ML: 0.277 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 1.355 / ESU R Free: 0.351 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2494	4079	5 %	RANDOM
R_work	0.1986	-	-	-
all	0.2011	81346	-	-
obs	0.2011	81346	96.38 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 35.904 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.7 Å²	0 Å²	-1.27 Å²
2-	-	-1.19 Å²	0 Å²
3-	-	-	-0.77 Å²

Refinement step

Cycle: LAST / Resolution: 2.79→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17942	0	391	121	18454

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.022	18662
X-RAY DIFFRACTION	r_angle_refined_deg	1.57	2.001	25397
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.954	5	2384
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.811	25.22	703
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	23.213	15	3264
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	22.557	15	80
X-RAY DIFFRACTION	r_chiral_restr	0.11	0.2	3104
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	13428
X-RAY DIFFRACTION	r_nbd_refined	0.244	0.2	8734
X-RAY DIFFRACTION	r_nbtor_refined	0.32	0.2	12609
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.15	0.2	611
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.266	0.2	102
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.189	0.2	11
X-RAY DIFFRACTION	r_mcbond_it	0.565	1.5	12057
X-RAY DIFFRACTION	r_mcangle_it	0.939	2	19096
X-RAY DIFFRACTION	r_scbond_it	1.333	3	7186
X-RAY DIFFRACTION	r_scangle_it	2.223	4.5	6293

LS refinement shell

Resolution: 2.79→2.87 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.397	233	-
R_work	0.327	4676	-
all	-	4909	-
obs	-	4909	79.65 %

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	3.1389	-0.408	-0.7109	2.5747	-2.7371	5.403	0.0515	-0.2412	-0.1431	-0.0141	0.3355	0.1065	-0.0717	-0.5781	-0.387	-0.0302	-0.2652	-0.0343	0.2262	0.143	0.0412	153.499	12.346	60.949
2	3.5933	0.4896	0.7927	4.044	-1.7498	1.9154	-0.1366	0.1403	-0.1576	0.0745	0.1468	0.1089	0.4579	-0.4839	-0.0102	-0.018	-0.2918	0.0085	0.3335	0.128	0.0547	149.858	6.179	59.029
3	1.6892	0.5937	1.5827	1.4346	0.5194	3.6958	-0.2152	0.5105	-0.0402	-0.4841	0.3606	-0.0868	0.0606	0.1337	-0.1454	0.0543	-0.2859	0.0273	0.2964	0.1194	-0.0567	160.992	11.817	50.498
4	1.4382	0.1377	-0.0164	2.6017	-1.7139	3.6865	-0.262	0.0407	-0.0669	-0.0002	0.3019	-0.117	0.1428	-0.0214	-0.0399	-0.033	-0.0672	0.0559	-0.0087	0.0061	0.0016	184.715	14.8	73.673
5	0.5416	-0.8484	-0.339	4.6794	0.8822	3.2204	-0.0777	0.0974	0.1556	-0.2277	0.1064	-0.3416	0.1208	0.3547	-0.0286	-0.0949	-0.0736	0.0714	0.0756	-0.007	0.0222	193.297	19.929	65.603
6	5.0411	-0.8056	0.5556	0.6146	-0.5088	1.1073	0.1011	0.1211	-0.0637	-0.2802	0.0011	0.0925	0.2897	0.0012	-0.1022	0.0723	-0.1456	0.0177	-0.0044	0.0219	-0.0154	174.533	12.307	61.309
7	10.1557	-0.5696	-2.6268	5.3645	-1.8242	5.953	-0.2888	0.4939	-0.4129	0.0703	0.3236	0.0258	0.0947	0.3801	-0.0348	-0.0043	0.0931	0.0858	-0.1383	-0.0122	0.0134	204.132	-0.392	93.946
8	5.821	0.3399	-2.483	1.5597	-2.6166	7.2258	-0.5754	-0.3192	-0.3933	0.0122	0.3773	-0.5071	0.626	0.2304	0.1981	-0.0101	0.1427	0.1182	-0.154	-0.0161	0.1943	207.248	-8.148	96.572
9	4.8966	-0.3686	0.9455	7.7439	3.7532	7.7958	-0.5819	-0.4044	-0.8898	0.2437	0.3312	0.4858	0.7956	-0.2274	0.2507	0.0725	0.0711	0.2424	-0.1454	0.1986	0.0826	196.329	-11.108	103.831
10	0.9074	-0.503	0.4795	0.8037	-0.4951	0.8366	-0.1963	-0.1775	-0.0043	0.0918	0.213	0.1165	0.244	-0.1934	-0.0167	-0.0116	-0.0181	0.0771	0.0176	0.0637	0.0226	177.551	10.95	92.649
11	3.3474	1.5405	-0.9033	1.4279	1.1984	3.8674	-0.0831	-0.4117	-0.3117	0.0594	0.0878	0.3377	0.6575	-0.6719	-0.0046	0.0272	-0.1604	0.0318	0.1154	0.199	0.0848	165.152	2.275	92.179
12	11.2557	1.1865	8.5428	2.6373	1.5742	8.2007	-0.2644	-0.213	-0.1029	-0.0601	0.264	-0.3328	-0.1296	0.0811	0.0004	-0.0649	0.026	0.0561	-0.0981	0.0013	0.0184	198.744	5.654	96.433
13	19.0734	4.3607	15.2577	15.6871	16.3009	23.3803	-0.6779	-1.43	-1.6527	-0.7051	0.7458	0.3315	-0.4992	-1.8198	-0.0679	0.167	-0.0486	0.0832	0.2016	0.1484	0.169	152.004	29.907	112.062
14	5.1059	-0.904	-0.6524	1.4678	-1.2495	3.7423	-0.1996	-0.2614	0.2406	0.0651	-0.0444	-0.0376	-0.3515	-0.4251	0.244	0.1111	0.2539	0.0108	0.3566	-0.0367	0.1327	157.644	41.69	113.884
15	4.5671	-5.5007	-0.007	19.5276	-3.0817	12.2289	-1.0798	-0.5015	0.1247	0.5448	0.7967	-0.387	-1.9801	0.2078	0.2831	0.1637	0.0901	-0.0292	0.2806	-0.0828	0.2633	169.104	48.223	117.808
16	0.6995	-0.1022	-0.2735	0.3868	0.3321	1.062	-0.2185	-0.2476	0.1287	0.1726	0.2122	-0.0696	-0.0303	-0.171	0.0063	0.0402	0.1311	-0.0088	0.1453	-0.0185	0.089	178.625	32.295	105.945
17	2.5806	0.582	1.3987	5.1752	-0.607	2.3122	-0.2302	-0.1164	0.2812	0.1753	0.0841	-0.4487	-0.3558	0.3066	0.1461	-0.0692	0.0273	-0.06	0.0181	-0.0887	0.1542	197.775	36.769	100.457
18	8.3882	2.8461	-3.0503	1.0733	-0.6492	2.4912	0.0263	-0.3226	-0.2788	0.15	-0.1975	-0.2174	-0.1515	-0.0923	0.1712	0.0883	0.1686	0.082	0.1633	0.0083	0.1102	166.033	32.602	107.434
19	3.4939	2.0291	1.8258	6.6553	0.0691	6.8131	-0.1012	0.2187	0.3591	0.3694	-0.1788	-0.586	-0.14	0.6422	0.28	-0.1016	-0.1342	-0.0221	0.024	0.1247	0.3359	202.6	51.096	69.372
20	3.0791	0.9848	2.1435	3.4731	1.6663	10.5997	-0.7642	0.7833	0.9253	0.0187	0.0795	-0.2442	-0.9937	1.3699	0.6847	0.1415	-0.3045	-0.1687	0.0817	0.3238	0.4164	203.479	59.14	67.052
21	6.0256	1.9366	-0.126	3.7916	1.2405	7.2365	-0.7852	0.5485	1.2623	-0.583	0.2168	0.4865	-0.616	-0.0889	0.5684	0.1856	-0.1993	-0.2366	-0.1124	0.3482	0.4377	192.104	60.723	60.701
22	0.8474	0.1893	-0.4242	0.2233	-0.342	2.9239	-0.244	0.0638	0.3669	0.0534	0.1307	0.1604	-0.4323	-0.1601	0.1133	0.01	0.0062	-0.0186	-0.0299	0.0809	0.1974	177.89	41.646	77.583
23	0.101	0.3368	0.4061	3.2361	0.1656	2.3016	-0.1833	0.0214	0.1965	-0.0475	0.172	0.196	-0.0362	-0.4966	0.0114	-0.1011	-0.023	-0.0066	0.1338	0.0995	0.1122	166.896	34.861	75.34
24	5.5587	-0.196	-1.3726	0.794	0.2676	2.4907	-0.1716	0.1	0.481	-0.0834	0.2703	0.099	-0.4635	-0.2289	-0.0987	-0.0009	0.0203	-0.0098	-0.1085	0.1456	0.2135	175.661	47.917	74.539
25	8.063	-3.4414	1.3013	11.3871	0.445	10.9289	-0.1059	0.7253	-0.5147	-0.198	0.4113	0.7037	0.2915	-0.321	-0.3054	0.0932	0.2093	0.0842	0.3176	0.2122	0.0155	172.326	22.027	151.451
26	9.7514	-6.6873	-11.5058	4.87	7.1871	15.3179	-1.0783	0.3768	0.2016	-1.3385	0.3067	1.3329	-1.2995	-0.2624	0.7716	0.4376	-0.1121	-0.0679	0.4449	0.1458	0.4502	169.989	31.748	150.439
27	2.1011	1.2269	2.2618	11.4638	-1.2543	3.9104	0.119	-0.3494	0.3754	1.5898	0.1402	0.5822	-0.4638	0.0493	-0.2592	0.6134	0.3512	0.2463	0.1566	0.0185	0.1418	175.58	28.976	164.625
28	1.7959	-0.4923	-0.1841	0.3414	-0.4893	1.4303	-0.1227	-0.2349	-0.003	0.2463	0.0705	0.021	-0.4338	-0.1127	0.0523	0.3946	0.0795	-0.0776	0.0406	-0.0522	0.054	201.869	9.531	159.477
29	5.4143	4.1481	1.7494	11.2862	1.2552	0.9735	0.0969	-0.6297	-0.1617	0.8314	0.0162	0.2587	-0.3303	-0.1663	-0.1131	0.3781	0.1456	-0.0375	0.1828	0.0303	-0.0432	201.891	1.889	173.481
30	5.7006	0.4327	1.7512	0.7259	-0.1937	2.7956	-0.1308	-0.6216	0.3211	0.168	0.1089	-0.0205	-0.6596	-0.102	0.0219	0.5396	0.1866	-0.1144	-0.0098	-0.1193	0.076	199.661	17.769	165.323
31	4.5769	-0.1154	-0.1498	5.8949	1.5496	2.923	-0.2284	-0.4024	-0.068	0.1558	0.3558	-0.0966	0.0876	-0.0712	-0.1274	0.3773	0.2008	-0.0926	0.3553	0.1444	0.0172	206.593	-20.334	190.517
32	2.0721	-1.3214	-0.6148	6.948	1.2179	5.4557	-0.3607	-0.6936	-0.1666	0.7045	0.7365	0.6126	-0.0383	-0.9281	-0.3757	0.4383	0.2727	0.0626	0.6701	0.311	0.0271	192.883	-19.466	196.429
33	0.731	0.1547	1.3272	0.8337	-0.0397	2.5382	-0.125	-0.3339	-0.1795	0.2257	0.1858	0.2717	-0.0688	-0.3475	-0.0609	0.2346	0.0742	-0.0189	0.2756	0.1547	0.1343	190.807	-12.289	165.371
34	2.6125	-0.7681	0.1845	4.4456	-1.0942	1.8271	-0.009	-0.4404	-0.0565	-0.2219	0.0538	0.4902	-0.3575	-0.7341	-0.0449	0.2077	0.1563	-0.0524	0.378	0.1059	0.0927	179.989	-5.551	159.715
35	9.6173	1.5745	-0.7558	1.7673	1.4547	1.71	0.1513	-0.2642	-0.4471	-0.0611	0.038	0.3741	0.2102	-0.5848	-0.1893	0.1503	-0.0099	-0.0423	0.3002	0.2835	0.2752	176.478	-20.26	163.421
36	2.3261	-0.0187	2.1354	0.6816	2.1054	9.6391	-0.6438	-0.2486	0.3648	0.1464	0.3463	0.407	-0.4093	0.4626	0.2976	0.3915	0.1524	-0.0892	0.284	0.1108	0.1148	201.918	-10.703	184.366
37	4.2807	0.4448	1.4953	2.7028	3.6398	8.4713	-0.0502	-0.4884	0.1541	0.4006	0.0618	-0.1127	0.0656	0.4615	-0.0116	0.2623	-0.1112	-0.1084	0.1403	0.0211	-0.0059	234.098	7.912	147.845
38	3.4494	-0.4335	0.5674	2.7278	0.0161	4.6037	-0.0059	-0.0491	0.2682	0.2249	-0.0966	-0.0477	-0.6292	0.6896	0.1025	0.3516	-0.1955	-0.1335	0.1319	0.0315	0.075	236.469	14.449	143.912
39	2.7275	0.9366	-1.5406	1.5587	-0.6728	2.452	-0.0328	0.0405	-0.0233	-0.0771	-0.0462	-0.1299	-0.1858	0.2697	0.079	0.2332	-0.0436	-0.0777	0.1264	0.0375	0.0316	231.783	5.451	134.227
40	0.8275	0.0112	0.0029	1.7869	0.7015	2.217	-0.2172	-0.0765	-0.0454	-0.1973	0.1641	0.1878	-0.1965	-0.055	0.0531	0.2454	0.0478	-0.09	0.0068	0.0311	0.0563	199.728	0.668	140.753
41	1.7007	-0.6579	0.9709	2.0411	0.0265	4.6409	-0.0815	0.1968	0.0826	-0.3669	0.0965	0.0605	-0.471	-0.2309	-0.015	0.3243	0.0541	-0.1183	-0.0771	0.0752	-0.0311	199.545	9.488	130.461
42	13.6859	-3.6163	-2.6108	0.958	0.6189	2.5791	-0.4935	-0.474	-0.3754	0.5611	0.2	0.3185	0.186	0.4309	0.2935	0.3307	-0.0859	-0.0462	0.0324	0.0074	0.072	228.637	2.229	146.643
43	9.5938	0.2763	-0.3989	2.3529	-0.3912	6.2616	0.1461	-0.0201	0.0231	0.4429	-0.0213	0.0847	0.2138	-0.4848	-0.1248	0.1898	-0.0539	-0.14	0.0102	0.0633	0.0768	187.166	-31.089	131.504
44	6.5935	2.8361	-2.3934	2.5431	-0.0986	5.3657	0.3525	0.254	-0.4098	-0.1276	0.1917	-0.2043	0.6144	-0.0667	-0.5442	0.2811	-0.0022	-0.2758	-0.058	0.0318	0.1113	187.96	-38.516	128.403
45	4.0992	2.956	-1.1433	4.1593	-1.8831	8.9573	0.2672	0.233	-1.0739	0.3141	0.2091	-0.8826	0.7275	0.3369	-0.4763	0.2789	0.1215	-0.255	-0.1164	-0.0992	0.4497	200.578	-40.881	129.854
46	0.7066	0.1192	1.0519	0.8481	1.0333	4.1469	-0.0715	-0.1329	-0.2066	0.0173	0.0608	-0.0483	-0.1427	-0.0795	0.0107	0.1762	0.0161	-0.0942	0.0188	0.0634	0.1352	204.803	-19.904	150.614
47	2.2972	-0.615	-0.3422	2.2061	-1.2256	2.4419	0.0214	-0.2467	-0.2509	0.1321	0.0002	-0.2114	0.18	0.3531	-0.0216	0.2157	0.0677	-0.1442	0.0635	0.0364	0.0881	216.698	-22.389	156.258
48	0.8524	-0.7371	2.0625	1.3404	0.7133	13.8563	0.0418	-0.0381	-0.2024	0.0842	-0.2784	-0.1556	-0.8245	0.0253	0.2366	0.222	-0.0426	-0.1076	0.0248	0.0522	0.0848	194.168	-23.562	132.178

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	-1 - 18	2 - 21
2	X-RAY DIFFRACTION	2	A	A	19 - 56	22 - 59
3	X-RAY DIFFRACTION	3	A	A	57 - 135	60 - 138
4	X-RAY DIFFRACTION	4	A	A	136 - 183	139 - 186
5	X-RAY DIFFRACTION	5	A	A	184 - 239	187 - 242
6	X-RAY DIFFRACTION	6	A	A	240 - 295	243 - 298
7	X-RAY DIFFRACTION	7	B	B	0 - 25	3 - 28
8	X-RAY DIFFRACTION	8	B	B	26 - 64	29 - 67
9	X-RAY DIFFRACTION	9	B	B	65 - 113	68 - 116
10	X-RAY DIFFRACTION	10	B	B	114 - 202	117 - 205
11	X-RAY DIFFRACTION	11	B	B	203 - 269	206 - 272
12	X-RAY DIFFRACTION	12	B	B	270 - 295	273 - 298
13	X-RAY DIFFRACTION	13	C	C	-1 - 7	2 - 10
14	X-RAY DIFFRACTION	14	C	C	8 - 64	11 - 67
15	X-RAY DIFFRACTION	15	C	C	65 - 81	68 - 84
16	X-RAY DIFFRACTION	16	C	C	82 - 199	85 - 202
17	X-RAY DIFFRACTION	17	C	C	200 - 263	203 - 266
18	X-RAY DIFFRACTION	18	C	C	264 - 295	267 - 298
19	X-RAY DIFFRACTION	19	D	D	-1 - 36	2 - 39
20	X-RAY DIFFRACTION	20	D	D	37 - 64	40 - 67
21	X-RAY DIFFRACTION	21	D	D	65 - 118	68 - 121
22	X-RAY DIFFRACTION	22	D	D	119 - 164	122 - 167
23	X-RAY DIFFRACTION	23	D	D	165 - 223	168 - 226
24	X-RAY DIFFRACTION	24	D	D	224 - 295	227 - 298
25	X-RAY DIFFRACTION	25	E	E	-2 - 34	1 - 37
26	X-RAY DIFFRACTION	26	E	E	35 - 57	38 - 60
27	X-RAY DIFFRACTION	27	E	E	58 - 126	61 - 129
28	X-RAY DIFFRACTION	28	E	E	127 - 183	130 - 186
29	X-RAY DIFFRACTION	29	E	E	184 - 205	187 - 208
30	X-RAY DIFFRACTION	30	E	E	206 - 295	209 - 298
31	X-RAY DIFFRACTION	31	F	F	-1 - 51	2 - 54
32	X-RAY DIFFRACTION	32	F	F	52 - 117	55 - 120
33	X-RAY DIFFRACTION	33	F	F	118 - 184	121 - 187
34	X-RAY DIFFRACTION	34	F	F	185 - 223	188 - 226
35	X-RAY DIFFRACTION	35	F	F	224 - 268	227 - 271
36	X-RAY DIFFRACTION	36	F	F	269 - 295	272 - 298
37	X-RAY DIFFRACTION	37	G	G	-1 - 18	2 - 21
38	X-RAY DIFFRACTION	38	G	G	19 - 81	22 - 84
39	X-RAY DIFFRACTION	39	G	G	82 - 136	85 - 139
40	X-RAY DIFFRACTION	40	G	G	137 - 207	140 - 210
41	X-RAY DIFFRACTION	41	G	G	208 - 269	211 - 272
42	X-RAY DIFFRACTION	42	G	G	270 - 295	273 - 298
43	X-RAY DIFFRACTION	43	H	H	-1 - 37	2 - 40
44	X-RAY DIFFRACTION	44	H	H	38 - 64	41 - 67
45	X-RAY DIFFRACTION	45	H	H	65 - 116	68 - 119
46	X-RAY DIFFRACTION	46	H	H	117 - 180	120 - 183
47	X-RAY DIFFRACTION	47	H	H	181 - 270	184 - 273
48	X-RAY DIFFRACTION	48	H	H	271 - 295	274 - 298

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