PDB-7kzd: Crystal structure of KabA from Bacillus cereus UW85 in complex wi...

ID or keywords:

Entry

Database: PDB / ID: 7kzd

Title

Crystal structure of KabA from Bacillus cereus UW85 in complex with the reduced internal aldimine and with bound Glutarate

Components

Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

Keywords

BIOSYNTHETIC PROTEIN / TRANSFERASE / Kanosamine / Biosynthesis / Aminotransferase / KabA

Function / homology

Function and homology information

transaminase activity
Similarity search - Function

Biological species

Bacillus cereus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Prasertanan, T. / Palmer, D.R.J. / Sanders, D.A.R.

Funding support

Canada, 1items

Citation

Journal: J.Struct.Biol. / Year: 2021
Title: Snapshots along the catalytic path of KabA, a PLP-dependent aminotransferase required for kanosamine biosynthesis in Bacillus cereus UW85.
Authors: Prasertanan, T. / Palmer, D.R.J. / Sanders, D.A.R.

History

Deposition	Dec 10, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 26, 2021	Provider: repository / Type: Initial release
Revision 1.1	Jun 2, 2021	Group: Database references / Category: citation / Item: _citation.journal_volume / _citation.title
Revision 1.2	Oct 18, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.3	Mar 13, 2024	Group: Source and taxonomy / Category: entity_src_gen

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7kzd.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb7kzd.ent.gz	1.2 MB	Display	PDB format
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Validation report

Summary document	7kzd_validation.pdf.gz	3.4 MB	Display	wwPDB validaton report
Full document	7kzd_full_validation.pdf.gz	3.5 MB	Display
Data in XML	7kzd_validation.xml.gz	141.1 KB	Display
Data in CIF	7kzd_validation.cif.gz	197.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kz/7kzd ftp://data.pdbj.org/pub/pdb/validation_reports/kz/7kzd	HTTPS FTP

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Related structure data

Related structure data	7kz3SC 7kz5C 7kz6C S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7kzd-4 4k2b-d 7kzd-3 7kzd-2 4k2i-d 4k2m-d 5iz5-1 4miv-4 2agy-d 3nh2-d 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

Related structure data

7kz3SC

7kz5C

7kz6C

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

B: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

C: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

D: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

E: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

F: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

G: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

H: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

hetero molecules

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

1

A: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

C: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

hetero molecules

defined by author&software
Evidence: gel filtration, The data suggest that KabA is of high purity and is a tetramer in solution using size exclusion chromatography to estimate molecular weight corresponded to the observed ...Evidence: gel filtration, The data suggest that KabA is of high purity and is a tetramer in solution using size exclusion chromatography to estimate molecular weight corresponded to the observed molecular weight based on Native (non-denaturing) gel electrophoresis analysis
103 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

D: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

hetero molecules

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

3

E: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

H: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

hetero molecules

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

4

F: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

G: Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme

hetero molecules

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

Unit cell

Length a, b, c (Å)	92.940, 93.580, 106.890
Angle α, β, γ (deg.)	108.840, 92.330, 90.080
Int Tables number	1
Space group name H-M	P1

#1: Protein	Aminotransferase class I/II-fold pyridoxal phosphate-dependent enzyme / KabA Mass: 50983.910 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus cereus (bacteria) / Gene: kabA, GE376_30835 / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: C0JRF5, aspartate transaminase
#2: Chemical	ChemComp-PLR / (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE / 4'-DEOXYPYRIDOXINE PHOSPHATE Mass: 233.158 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Formula: C₈H₁₂NO₅P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 46 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-GUA / GLUTARIC ACID Mass: 132.115 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₅H₈O₄ / Feature type: SUBJECT OF INVESTIGATION
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1627 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	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: 2.16 Å³/Da / Density % sol: 42.93 %
Crystal grow	Temperature: 291.15 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: PEG 4000, Sodium Chloride

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.814 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 18, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.814 Å / Relative weight: 1
Reflection	Resolution: 1.9→48.413 Å / Num. obs: 257845 / % possible obs: 95.92 % / Redundancy: 2.1 % / CC_1/2: 0.994 / R_rim(I) all: 0.091 / Net I/σ(I): 6.86
Reflection shell	Resolution: 1.9→1.968 Å / Mean I/σ(I) obs: 1.9 / Num. unique obs: 25515 / CC_1/2: 0.716 / R_rim(I) all: 0.641 / % possible all: 95.28

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Processing

Software

Name	Version	Classification
PHENIX	dev_2398	refinement
PDB_EXTRACT	3.27	data extraction
MOLREP		phasing
AutoProcess		data reduction
AutoProcess		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7KZ3

7kz3

Resolution: 1.9→48.413 Å / SU ML: 0.26 / Cross valid method: THROUGHOUT / σ(F): 1.97 / Phase error: 27.84 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2486	12881	5 %
R_work	0.2071	244573	-
obs	0.2092	257454	95.93 %

Solvent computation

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

Displacement parameters

B_iso max: 173.02 Å² / B_iso mean: 39.4364 Å² / B_iso min: 14.5 Å²

Refinement step

Cycle: final / Resolution: 1.9→48.413 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	28358	0	220	1639	30217
B_iso mean	-	-	59.66	39.15	-
Num. residues	-	-	-	-	3504

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	29121
X-RAY DIFFRACTION	f_angle_d	0.898	39188
X-RAY DIFFRACTION	f_chiral_restr	0.053	4404
X-RAY DIFFRACTION	f_plane_restr	0.005	5004
X-RAY DIFFRACTION	f_dihedral_angle_d	16.309	17876

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	% reflection obs (%)
1.9-1.9216	0.3514	419	0.3015	7986	95
1.9216-1.9442	0.3152	430	0.2798	8171	95
1.9442-1.9679	0.3173	425	0.2687	8078	96
1.9679-1.9928	0.3143	431	0.2751	8174	96
1.9928-2.019	0.302	428	0.2595	8159	96
2.019-2.0467	0.307	427	0.2539	8100	96
2.0467-2.0759	0.2902	427	0.2466	8120	95
2.0759-2.1069	0.2849	427	0.2431	8116	96
2.1069-2.1399	0.2942	431	0.2356	8181	96
2.1399-2.1749	0.2717	429	0.228	8162	96
2.1749-2.2124	0.2873	429	0.2296	8139	96
2.2124-2.2527	0.2809	428	0.2245	8127	96
2.2527-2.296	0.2675	433	0.2186	8228	96
2.296-2.3429	0.2803	430	0.2258	8168	96
2.3429-2.3938	0.2807	429	0.2241	8158	96
2.3938-2.4495	0.2699	429	0.2171	8153	96
2.4495-2.5107	0.2673	428	0.2227	8140	96
2.5107-2.5786	0.2669	430	0.2156	8176	96
2.5786-2.6545	0.2616	430	0.2141	8157	96
2.6545-2.7402	0.2601	431	0.2131	8192	96
2.7402-2.8381	0.267	431	0.2144	8176	96
2.8381-2.9517	0.2566	433	0.2151	8228	97
2.9517-3.086	0.2581	431	0.2123	8191	96
3.086-3.2487	0.2434	432	0.2042	8200	96
3.2487-3.4522	0.2179	430	0.1908	8178	96
3.4522-3.7186	0.232	427	0.187	8104	96
3.7186-4.0927	0.2029	430	0.1732	8179	96
4.0927-4.6845	0.1947	432	0.1671	8194	96
4.6845-5.9003	0.226	432	0.1889	8210	97
5.9003-48.413	0.2432	432	0.2047	8028	95

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	3.9013	-0.0472	-0.8642	3.3842	0.0151	3.7836	-0.0207	-0.4169	-0.4198	0.3495	0.0202	0.4457	-0.0761	-0.7011	-0.0045	0.2672	-0.0191	0.0576	0.4339	0.0386	0.3985	-12.5569	-5.1341	17.4492
2	2.0045	-0.1771	0.2677	0.8547	-0.0107	1.4796	-0.0626	-0.0457	-0.1018	0.0243	-0.0754	0.0438	0.0611	-0.0114	0.0886	0.2252	0.0209	0.0168	0.1683	0.0076	0.2801	8.6836	-0.1927	5.78
3	0.861	0.0198	0.0997	3.5263	0.5968	3.5087	0.1138	0.4194	-0.4149	-0.4639	-0.1569	0.2465	0.283	-0.0802	0.0411	0.3408	0.0243	-0.0451	0.2854	-0.1014	0.3805	1.4931	-5.4029	-15.1403
4	2.8163	-0.3739	-0.3772	1.5235	0.5195	2.5129	0.0101	0.0359	-0.3975	0.0154	-0.0298	-0.0612	0.2067	0.1628	0.003	0.2342	0.0167	0.0049	0.137	0.0219	0.2657	13.9447	-7.3655	-0.334
5	2.1986	-0.6811	0.3458	1.3306	-0.0903	1.3636	0.0605	0.2471	0.1067	-0.2128	-0.1536	0.237	-0.1408	-0.2257	0.0119	0.2625	0.041	-0.0351	0.2251	-0.0161	0.2774	-7.8184	10.5841	-2.6715
6	4.5097	0.1939	-0.2572	1.8565	0.0557	3.6318	0.0576	-0.3122	-0.2237	0.184	-0.0529	0.439	0.0029	-0.4568	0.0121	0.2472	-0.0533	0.0173	0.2949	0.0608	0.3699	34.3044	40.3373	17.4491
7	1.5617	0.0649	0.5072	0.7056	-0.3079	1.1366	0.0049	0.0246	-0.0139	-0.0442	-0.0743	0.1162	-0.0952	-0.1262	-0.0091	0.2095	0.0431	0.0011	0.148	0.0091	0.1955	55.4402	46.4586	5.8203
8	2.3148	-1.0863	-0.1625	3.9424	-0.0333	4.0245	-0.017	0.2726	-0.1687	-0.3596	-0.1165	0.3855	-0.0523	-0.3055	0.0517	0.3105	0.0976	-0.0697	0.3645	-0.046	0.238	49.2602	47.6867	-14.835
9	2.0779	-0.7671	0.0564	1.1729	-0.0082	0.9757	0.1534	0.376	-0.0568	-0.2181	-0.1548	0.1926	-0.0722	-0.1411	-0.0064	0.2513	0.027	-0.0444	0.2383	-0.006	0.2673	46.1666	48.5572	-4.069
10	3.8268	1.1199	-2.4762	2.6703	0.4104	4.776	-0.3028	-0.0643	-0.1226	0.1071	0.0881	-0.6762	-0.308	0.4842	0.1822	0.3135	-0.1101	-0.0559	0.3325	-0.0121	0.6091	45.162	18.8697	19.4823
11	1.9615	0.0907	0.7067	0.8813	0.1675	1.6334	-0.0349	-0.1041	0.0253	0.0157	0.0558	-0.1616	-0.1162	0.3703	0.0234	0.2701	-0.0079	-0.0149	0.3242	0.0065	0.3095	31.3033	9.0076	12.4997
12	1.4877	-0.1581	0.2669	1.9204	0.6326	0.9319	-0.0444	0.5104	-0.0264	-0.3602	0.086	-0.3669	-0.1701	0.7591	0.0435	0.3398	-0.0782	0.0626	0.7041	-0.0273	0.3984	39.5483	6.9462	-5.4433
13	4.6066	2.1119	2.3621	3.2095	0.001	3.9977	-0.1326	0.4984	0.3904	-0.364	0.0806	0.1702	-0.487	-0.0791	0.0767	0.387	0.0453	0.0119	0.3085	0.0511	0.3294	18.5824	14.6153	-6.7242
14	0.025	-0.0311	0.148	1.8174	0.2446	1.7605	0.0684	0.1994	-0.2679	0.0444	0.0405	-0.6549	0.099	0.9095	0.404	0.1989	0.0954	-0.0911	0.5663	-0.0593	0.5358	46.3175	-1.2715	13.1674
15	3.3732	0.0329	1.4326	2.0404	0.0568	1.7093	0.1719	0.936	-0.6447	-0.4008	-0.1176	-0.2353	0.0954	0.1389	-0.3154	0.4828	0.2467	-0.0411	0.7618	-0.2639	0.6865	39.042	-11.458	-5.1844
16	1.726	-0.944	-0.0718	1.8891	0.4448	2.4243	-0.0306	0.3435	-0.4564	-0.021	-0.0402	-0.2773	0.166	0.4638	0.1867	0.2268	0.092	-0.0547	0.5138	0.0092	0.5502	48.1414	-7.6979	13.3092
17	9.336	5.7869	5.5049	5.3966	1.0771	6.9342	-0.7863	0.5529	-0.1885	-0.8773	0.3487	0.0551	-0.587	-0.4658	0.3462	1.1219	0.3289	0.0737	1.5573	-0.1205	0.434	32.3094	-2.4735	7.1273
18	2.7015	0.6019	0.6307	3.2756	-0.1838	3.1548	-0.1231	-0.2137	0.5931	0.599	0.035	-0.4492	-0.5285	0.486	0.0417	0.4234	-0.0597	-0.0403	0.3971	-0.099	0.4989	91.0402	65.5944	23.1513
19	0.9621	0.7719	-0.4606	1.4542	0.2822	0.696	0.0729	-0.1547	0.1453	0.0945	-0.0871	-0.0153	0.0229	0.1254	0.049	0.2389	0.0423	-0.019	0.2721	-0.0284	0.1608	72.5709	54.9193	17.494
20	1.0507	-0.3536	0.3019	1.344	0.1022	1.4632	0.0703	0.5545	0.0479	-0.2195	-0.0004	-0.2697	-0.1747	0.5616	-0.0522	0.266	-0.0546	0.0287	0.5097	0.0187	0.2417	83.5575	55.4291	-5.8005
21	4.5367	2.6322	1.795	2.5438	-0.5686	4.7178	-0.0766	0.3572	0.3528	-0.251	0.2149	0.4112	-0.3515	-0.4302	-0.1509	0.3214	0.0563	0.0114	0.3072	0.0488	0.3072	64.5864	61.8251	-6.5865
22	3.3463	-1.1055	-0.2236	1.8609	0.3553	0.938	0.0504	0.3564	-0.0648	0.0317	-0.0436	-0.3002	0.0345	0.2629	-0.0273	0.1928	-0.0003	-0.0322	0.2902	-0.0354	0.2695	93.1636	47.3997	13.0941
23	4.3989	0.1959	0.9381	2.8687	-0.7056	0.3984	-0.0685	1.1596	-0.4612	-0.4248	0.1556	-0.0167	0.0965	0.4185	-0.1886	0.2839	0.0886	-0.0869	0.5693	-0.1717	0.5521	88.3869	37.2664	-5.1253
24	3.2166	-0.9463	0.1326	2.3312	0.9308	6.0839	0.1216	-0.0528	-0.37	0.0816	-0.1684	-0.0079	0.1833	-0.1014	-0.0654	0.1409	-0.0349	-0.0516	0.2573	0.0313	0.2678	94.8731	41.6106	18.4653
25	2	0.5009	2.0001	0.0222	0.4459	8.934	0.0504	0.3459	-0.1838	-0.2026	-0.0124	-0.1229	0.2831	0.0749	0.0134	0.9435	0.1672	0.2196	0.757	-0.3454	0.639	79.4355	45.5265	7.1021
26	4.1733	-0.5738	-0.9968	2.6424	0.6823	3.5576	0.1595	0.5471	-0.5717	-0.2204	-0.1535	-0.5727	0.2259	0.6835	0.0461	0.2682	0.0485	0.0362	0.4277	0.0334	0.4389	-11.9412	-20.1714	-59.781
27	1.1991	0.2343	0.2646	0.6719	-0.0603	1.004	0.0122	0.0555	-0.0381	-0.0104	-0.1049	-0.0856	-0.0674	0.0273	0.1003	0.2994	-0.0368	0.0225	0.1991	-0.0168	0.2965	-28.3414	-12.2862	-52.3258
28	0.326	-0.7819	0.1986	2.6459	-0.2795	2.9054	0.0238	-0.5318	-0.4472	0.4056	-0.2709	-0.1964	0.313	0.2406	0.1311	0.3446	-0.0969	-0.0465	0.3146	0.1022	0.2712	-22.892	-16.1998	-28.8668
29	0.6285	0.4249	-0.2779	1.0864	0.0945	1.4897	0.0381	-0.0571	-0.2421	0.1404	-0.0781	-0.0709	0.269	0.0124	0.0037	0.2608	-0.0467	0.0192	0.1412	0.0063	0.2067	-34.6874	-20.906	-41.7019
30	1.4359	0.6192	0.5718	1.7566	0.661	1.7952	0.0706	-0.1591	0.1071	0.3109	-0.1533	-0.2245	-0.0181	0.1899	-0.01	0.2688	-0.0737	-0.028	0.2298	0.0374	0.2936	-15.8382	-1.8871	-42.0945
31	2.9571	-1.6341	1.1915	1.3181	0.1798	3.3728	0.2077	0.2629	-0.7177	-0.1589	-0.0686	-0.2604	-0.0785	0.1456	-0.1326	0.2147	0.0223	0.0049	0.27	0.004	0.5682	33.699	25.4972	-59.9854
32	2.246	-0.0602	0.5088	0.0587	-0.3659	1.1925	0.0591	0.4206	-0.0923	-0.0532	-0.1003	-0.3319	-0.1513	0.2477	0.0363	0.3138	-0.0034	0.0348	0.3474	0.021	0.3795	26.1208	40.3593	-63.8733
33	1.464	0.785	0.5803	0.9282	0.3158	2.0818	0.05	-0.2419	-0.2259	0.0912	-0.1884	0.0175	0.0704	-0.0321	0.1459	0.2832	-0.0403	-0.011	0.1968	0.038	0.3511	10.3239	28.6811	-42.4246
34	0.0393	-0.1192	0.0408	1.2009	-0.2469	2.7487	0.1653	-0.4619	-0.6293	0.3311	-0.3147	-0.3942	0.2374	0.2613	0.2255	0.3781	-0.0933	-0.1025	0.4251	0.1813	0.4455	23.312	30.1474	-29.0944
35	0.6215	0.4985	-0.7169	0.5285	-0.2066	1.1124	0.0479	-0.1209	-0.4303	0.0748	-0.1627	-0.2398	0.102	0.0196	0.0008	0.2287	-0.0392	-0.0451	0.1785	0.0687	0.3423	11.0774	25.6371	-41.7823
36	2.06	0.88	0.6751	1.3303	0.2932	1.2128	0.1794	-0.4357	-0.0397	0.2981	-0.1856	-0.3044	-0.0475	0.1474	-0.0057	0.2582	-0.0744	-0.0609	0.2618	0.0382	0.3515	30.0856	43.026	-43.2993
37	2.1423	0.3918	0.5976	2.2641	0.9167	1.7493	0.2739	-0.4758	0.0404	0.2802	-0.1379	-0.386	-0.1024	0.282	-0.2274	0.2826	-0.1275	-0.0787	0.3166	0.0844	0.3879	32.5988	46.5589	-40.3653
38	2.1439	-1.3253	-0.3776	3.2049	0.2984	2.7131	-0.0725	0.3557	0.5606	-0.6253	0.0027	0.389	-0.3286	-0.371	0.0416	0.3235	0.0427	-0.0632	0.2996	0.0871	0.4366	-22.0288	53.2212	-67.723
39	1.6185	-0.1521	0.0376	0.6449	-0.3973	1.1951	0.0185	-0.0682	0.0768	0.0735	-0.0306	-0.0724	-0.076	-0.1277	0.0018	0.2206	-0.0009	-0.0179	0.1905	-0.0468	0.2294	-5.2794	41.9602	-51.1962
40	0.5819	0.4544	0.1517	1.167	-0.4996	2.2913	-0.0383	-0.3829	0.102	0.2214	0.0084	0.1476	-0.1985	-0.5564	0.0091	0.262	0.0533	-0.0041	0.4753	-0.0788	0.2316	-17.4937	42.9737	-39.6481
41	1.993	-1.1945	1.7152	2.3963	0.1819	5.3815	0.0752	-0.1982	0.3611	0.2462	-0.0942	-0.409	-0.2812	0.3252	-0.034	0.2894	-0.0896	-0.024	0.2813	-0.05	0.3654	4.5053	49.2142	-37.9023
42	1.4555	0.3279	0.3474	1.6242	-0.0633	0.803	0.1021	-0.2244	-0.1472	0.0935	-0.049	0.189	0.0686	-0.1999	-0.0961	0.1853	-0.0099	-0.0087	0.2801	0.0134	0.2254	-23.0091	31.0871	-54.2453
43	9.4678	-2.9223	-4.3714	5.3508	4.0639	3.6747	-1.7391	0.2291	0.6129	1.5182	0.6626	-1.5152	-0.2729	0.0622	1.1009	1.3936	-0.0421	0.1983	0.5236	0.3092	1.1459	-8.2109	32.4429	-51.0951
44	0.6872	-0.505	-0.7815	5.5574	-1.3878	2.0251	-0.1572	0.0006	0.3684	-0.0811	0.0897	0.3999	-0.7683	-0.7302	0.0223	0.3505	0.1472	-0.0533	0.5376	-0.0352	0.6288	-68.8704	6.5558	-64.2333
45	1.4337	-0.0548	0.3079	0.944	0.0679	1.2582	0.0202	0.001	0.1877	0.0021	-0.0568	0.182	-0.1593	-0.3685	0.0399	0.2774	0.0266	0.0142	0.2497	-0.0322	0.3126	-55.1092	-4.8922	-54.2812
46	1.0008	-0.1434	-0.7947	1.4414	-0.4883	2.3893	0.0096	-0.3206	0.0641	0.3209	0.0294	0.2921	-0.2419	-0.6419	-0.087	0.3565	0.0274	0.0842	0.584	-0.1029	0.382	-64.3592	-4.5467	-40.2821
47	2.1409	-0.8153	1.0505	1.4826	0.274	3.8607	-0.0232	-0.1473	0.5609	0.4169	-0.0783	-0.0989	-0.2225	0.185	0.1257	0.4283	-0.0667	0.0285	0.2868	-0.0705	0.3841	-42.3816	2.0026	-37.7071
48	0.5907	0.0416	0.626	2.2549	-0.0907	1.6688	0.0197	-0.1422	-0.0102	-0.0441	-0	0.6433	0.1637	-0.622	0.0424	0.2306	-0.0363	-0.0061	0.4005	-0.0269	0.4223	-69.9127	-13.8679	-58.0901
49	1.435	0.1998	1.0566	2.044	-0.0481	0.8541	0.1852	-0.3612	-0.2055	0.2011	-0.0877	0.2845	0.4938	-0.4286	0	0.3009	-0.1346	0.0266	0.5774	0.0116	0.431	-67.5018	-22.022	-49.9038
50	2	-3.0372	9.1094	0.6234	-1.8697	5.608	0.0496	-0.0405	-0.0447	0.2892	-0.0714	-0.1951	0.153	-0.1155	-0.0017	1.5035	-0.0927	0.1951	0.7496	0.4891	0.9456	-55.3528	-14.9009	-51.3347

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 6 through 67 )	A	6 - 67
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 68 through 158 )	A	68 - 158
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 159 through 229 )	A	159 - 229
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 230 through 303 and resid 501)	A	230 - 303
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 304 through 443 )	A	304 - 443
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 5 through 67 )	B	5 - 67
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 68 through 158 )	B	68 - 158
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 159 through 185 )	B	159 - 185
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 186 through 443 and resid 501)	B	186 - 443
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 6 through 47 )	C	6 - 47
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 48 through 158 )	C	48 - 158
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 159 through 262 and resid 502)	C	159 - 262
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 263 through 303 )	C	263 - 303
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 304 through 378 )	C	304 - 378
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 379 through 407 )	C	379 - 407
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 408 through 443 )	C	408 - 443
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 501 through 501 )	C	502
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 6 through 67 )	D	6 - 67
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 68 through 121 )	D	68 - 121
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 122 through 262 and resid 502)	D	122 - 262
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 263 through 303 )	D	263 - 303
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 304 through 378 )	D	304 - 378
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 379 through 415 )	D	379 - 415
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 416 through 443 )	D	416 - 443
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 501 through 501 )	D	502
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 7 through 47 )	E	7 - 47
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 48 through 168 )	E	48 - 168
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 169 through 211 )	E	169 - 211
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 212 through 303 and resid 501)	E	212 - 303
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 304 through 443 )	E	304 - 443
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 7 through 47 )	F	7 - 47
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 48 through 101 )	F	48 - 101
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 102 through 168 )	F	102 - 168
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 169 through 211 )	F	169 - 211
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 212 through 303 and resid 501)	F	212 - 303
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 304 through 401 )	F	304 - 401
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 402 through 443 )	F	402 - 443
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 5 through 67 )	G	5 - 67
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 68 through 168 )	G	68 - 168
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 169 through 262 and resid 501)	G	169 - 262
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 263 through 303 )	G	263 - 303
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 304 through 443 )	G	304 - 443
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 502 through 502 )	F	502
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 6 through 47 )	H	6 - 47
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 48 through 175 )	H	48 - 175
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 176 through 262 and resid 501)	H	176 - 262
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 263 through 303 )	H	263 - 303
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 304 through 378 )	H	304 - 378
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 379 through 443 )	H	379 - 443
50	X-RAY DIFFRACTION	50	chain 'E' and (resid 502 through 502 )	E	502

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