PDB-6krb: High resolution crystal structure of an Acylphosphatase protein cage

ID or keywords:

Entry

Database: PDB / ID: 6krb

Title

High resolution crystal structure of an Acylphosphatase protein cage

Components

Acylphosphatase

Keywords

HYDROLASE /

Acylphosphatase

Function / homology

Function and homology information

acylphosphatase /

acylphosphatase activity
Similarity search - Function

Biological species

Vibrio cholerae serotype O1 (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.375 Å

Authors

Chatterjee, S. / Nath, S. / Sen, U.

Citation

Journal: Biochem.Biophys.Res.Commun. / Year: 2020
Title: High resolution structure of Vibrio cholerae acylphosphatase (VcAcP) cage: Identification of drugs, location of its binding site and engineering to facilitate cage formation.
Authors: Chatterjee, S. / Nath, S. / Sen, U.

History

Deposition	Aug 21, 2019	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	May 13, 2020	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6krb.cif.gz	462.4 KB	Display	PDBx/mmCIF format
PDB format	pdb6krb.ent.gz	383.5 KB	Display	PDB format
PDBx/mmJSON format	6krb.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kr/6krb ftp://data.pdbj.org/pub/pdb/validation_reports/kr/6krb	HTTPS FTP

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Related structure data

Related structure data	4hi2S S: Starting model for refinement
Similar structure data	4hi2-d 1x27-d 21373 21376 2868 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

Deposited unit

A: Acylphosphatase

B: Acylphosphatase

C: Acylphosphatase

D: Acylphosphatase

E: Acylphosphatase

F: Acylphosphatase

G: Acylphosphatase

H: Acylphosphatase

I: Acylphosphatase

J: Acylphosphatase

K: Acylphosphatase

L: Acylphosphatase

hetero molecules

129 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software
Evidence: light scattering

Unit cell

Length a, b, c (Å)	104.310, 104.310, 146.430
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	144
Space group name H-M	P3₁

#1: Protein	Acylphosphatase / / Acylphosphate phosphohydrolase Mass: 10238.567 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae serotype O1 (strain ATCC 39541 / Classical Ogawa 395 / O395) (bacteria) Gene: acyP, VC0395_A0969, VC395_1474 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A5F8G9, acylphosphatase
#2: Chemical	... ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 60 / Source method: obtained synthetically / Formula: SO₄ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 658 / 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: 3.75 Å³/Da / Density % sol: 67.22 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion / Details: 2.4M AMS, 0.1M Citric acid pH 4.0

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.54 Å
Detector	Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Jul 21, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.54 Å / Relative weight: 1
Reflection	Resolution: 2.36→56.9 Å / Num. obs: 71399 / % possible obs: 97.8 % / Redundancy: 5.9 % / R_merge(I) obs: 0.149 / Net I/σ(I): 11.4
Reflection shell	Resolution: 2.36→2.45 Å / Num. unique obs: 3134 / R_pim(I) all: 0.505

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Processing

Software

Name	Version	Classification
PHENIX	phenix.refine: 1.9_1692	refinement
iMOSFLM		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4HI2

4hi2

Resolution: 2.375→49.132 Å / SU ML: 0.33 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 24.62 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.241	3466	4.87 %
R_work	0.194	67774	-
obs	0.196	71240	99.15 %

Solvent computation

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

Displacement parameters

B_iso max: 141.08 Å² / B_iso mean: 41.4702 Å² / B_iso min: 18.39 Å²

Refinement step

Cycle: LAST / Resolution: 2.375→49.132 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8606	0	342	658	9606

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	9071
X-RAY DIFFRACTION	f_angle_d	0.504	12240
X-RAY DIFFRACTION	f_chiral_restr	0.02	1273
X-RAY DIFFRACTION	f_plane_restr	0.002	1548
X-RAY DIFFRACTION	f_dihedral_angle_d	14.268	3238

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 25

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.3753-2.4078	0.3239	78	0.305	2271	2349	83
2.4078-2.4422	0.3007	166	0.2959	2749	2915	100
2.4422-2.4787	0.3231	134	0.2846	2714	2848	100
2.4787-2.5174	0.3732	88	0.2826	2746	2834	100
2.5174-2.5587	0.2887	134	0.2826	2766	2900	100
2.5587-2.6028	0.3261	210	0.2596	2710	2920	100
2.6028-2.6501	0.2859	152	0.2556	2685	2837	100
2.6501-2.7011	0.2639	150	0.2458	2704	2854	100
2.7011-2.7562	0.3026	108	0.2311	2777	2885	100
2.7562-2.8162	0.2583	180	0.2249	2726	2906	100
2.8162-2.8817	0.3037	176	0.2248	2634	2810	100
2.8817-2.9537	0.2876	138	0.2125	2760	2898	100
2.9537-3.0336	0.2937	156	0.2153	2735	2891	100
3.0336-3.1228	0.2783	118	0.202	2749	2867	100
3.1228-3.2236	0.224	162	0.1848	2755	2917	100
3.2236-3.3388	0.2274	140	0.1769	2710	2850	100
3.3388-3.4724	0.2662	124	0.1944	2752	2876	100
3.4724-3.6304	0.195	168	0.1896	2684	2852	99
3.6304-3.8218	0.2917	139	0.2027	2724	2863	99
3.8218-4.0611	0.3179	110	0.1813	2735	2845	100
4.0611-4.3745	0.1645	128	0.1385	2786	2914	100
4.3745-4.8144	0.1388	158	0.1198	2684	2842	100
4.8144-5.5102	0.1772	126	0.1492	2749	2875	100
5.5102-6.9392	0.2235	113	0.1774	2784	2897	100
6.9392-49.1421	0.2039	110	0.1766	2685	2795	98

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	6.7896	-3.8143	1.9874	6.4971	-1.2056	6.2003	-0.2018	0.1304	-0.0884	0.5552	0.1448	0.0678	-0.233	-0.0665	0.1634	0.3244	-0.0504	-0.0601	0.2061	-0.0443	0.246	-28.4409	-33.6321	-39.2539
2	0.8448	-0.3842	0.1625	1.3256	-0.753	2.5534	-0.031	0.0105	-0.0543	0.0064	-0.0974	-0.0562	0.0634	-0.1157	0.0944	0.3391	-0.0636	-0.022	0.2163	-0.0207	0.3293	-23.4848	-31.1643	-33.4576
3	6.6716	-0.2891	0.9496	2.5048	-0.6363	2.639	-0.0941	0.2949	-0.0354	-0.2084	0.1349	-0.224	0.1585	0.0331	-0.0252	0.3772	-0.0975	0.0053	0.2378	-0.0372	0.2624	-25.5945	-32.1526	-39.361
4	5.6841	-0.4019	0.7148	5.5845	1.5489	4.379	0.0862	-0.0972	-0.3152	0.5488	-0.2867	0.0443	0.7478	0.1356	0.0428	0.3638	0.0768	-0.0387	0.3021	-0.025	0.3436	-1.4067	-28.8488	-20.5579
5	3.223	1.5562	0.5141	2.1707	0.3888	1.9641	0.1501	0.0659	-0.2186	-0.0811	0.1446	-0.298	0.1825	0.1783	-0.2557	0.2696	0.0206	-0.03	0.3247	0.0015	0.258	-4.9212	-20.0866	-24.3972
6	3.219	-0.8448	-1.5958	8.7666	-2.9227	9.2297	0.0728	0.1525	-0.3346	-0.441	-0.1695	0.0418	1.0391	0.4194	0.1206	0.3574	0.0179	-0.0583	0.427	-0.1019	0.3164	-1.3712	-28.5478	-27.1507
7	3.6273	2.2804	-3.2461	6.7138	-3.312	8.1645	-0.1897	-0.1567	0.0322	0.2306	0.0688	-0.4216	0.418	0.2246	0.0427	0.2474	-0.0342	-0.0632	0.3141	-0.0866	0.302	-2.6612	-25.7535	-18.2113
8	3.3739	1.4967	-0.3394	5.1863	2.1723	5.5751	0.0038	-0.2624	0.2168	-0.2151	0.1059	-0.4297	-0.0027	-0.0659	-0.2354	0.4778	-0.1153	0.0325	0.3063	0.0287	0.3371	-12.2537	-2.9722	-40.6632
9	2.3682	0.2782	0.6925	0.8155	-0.6474	3.0765	-0.0592	0.156	0.0579	0.0924	0.1505	0.0011	-0.2583	0.0201	-0.1376	0.3283	-0.0817	-0.0022	0.272	0.0162	0.2881	-17.4673	-9.232	-38.7975
10	5.8191	5.6504	0.5778	7.4992	1.8177	3.7488	-0.2143	0.0933	-0.6037	-0.8299	0.3484	-0.5398	-0.2394	0.2189	-0.1545	0.3692	-0.0246	0.0958	0.2242	0.0197	0.2889	-8.4089	-10.8815	-44.0944
11	5.1223	1.8484	1.839	7.5808	5.4793	4.0932	-0.2258	0.7935	0.5263	-1.8861	0.0471	0.5265	-0.8892	-0.7753	0.129	0.5974	-0.122	-0.0157	0.6029	0.0692	0.2534	-15.6552	-4.7017	-49.9496
12	5.1592	0.841	1.5705	6.9623	2.0036	3.7634	0.0364	-0.6746	0.3237	0.2659	-0.0654	-0.2478	0.4156	-0.248	0.1008	0.3332	0.0215	0.0148	0.3257	0.0307	0.2137	-15.3644	-1.1379	-31.6834
13	4.2829	-0.4788	0.2947	7.7876	1.1339	3.6811	0.1817	0.3894	-0.7333	-0.5986	-0.0088	-0.2582	-0.1062	-0.1875	-0.2513	0.4476	-0.1115	0.0042	0.4351	0.009	0.4555	-39.4407	-7.3958	-43.5634
14	3.1982	0.7288	0.1844	6.18	0.9945	3.384	-0.22	0.1454	0.1565	0.036	0.2843	0.1937	-0.2159	-0.0381	-0.0819	0.2895	0.0122	-0.0021	0.3423	0.0535	0.2376	-41.8036	-1.9928	-33.1432
15	3.0538	-3.2394	-2.6588	8.6811	4.2238	3.0136	0.1802	1.3457	-0.0895	-0.8444	-0.4784	1.5185	0.3736	-1.1332	0.3198	0.492	-0.0484	-0.1564	0.6213	0.0173	0.4992	-49.1982	-6.8907	-41.2659
16	4.529	-1.4591	-5.2561	4.8843	1.4177	9.1899	-0.2673	1.0046	0.885	-0.6057	0.4995	0.1104	-0.2033	-0.6378	-0.0554	0.3826	-0.0339	-0.0842	0.4788	0.0345	0.4001	-48.0562	3.519	-38.0696
17	7.7952	-2.3422	-4.2492	5.3303	2.0943	6.7776	-0.1314	0.2344	-0.2822	0.1296	0.2887	-0.4134	-0.1661	0.4355	-0.2095	0.3798	-0.1029	-0.0046	0.315	-0.0071	0.3826	-33.2531	-8.3065	-37.8079
18	4.4034	5.0081	-2.2284	8.5579	-4.5972	4.3525	0.5745	-0.1641	0.3565	0.502	-0.5551	0.4592	-0.4695	0.4464	-0.013	0.3106	0.0511	0.104	0.4161	-0.0602	0.3155	-51.1893	1.91	-9.3316
19	0.6959	0.9954	0.107	2.0728	-1.0116	3.2358	0.004	0.0473	-0.019	-0.0531	-0.0859	0.0298	-0.0763	-0.1746	0.0798	0.2687	-0.0228	0.068	0.3608	-0.0527	0.3138	-49.2531	-5.994	-11.5415
20	7.4306	3.5644	0.8736	3.8702	3.4608	4.358	0.0008	0.1707	0.8612	-0.4339	-0.1742	0.8	-0.5415	-0.6257	0.3751	0.3872	0.1326	0.0152	0.4875	0.0435	0.3821	-57.2797	-0.6478	-16.1209
21	2.6803	2.3018	2.9217	3.3607	5.2305	8.3579	-0.1118	-0.8412	0.3375	-0.2357	-0.3755	1.2718	-0.6325	-1.2439	0.2495	0.3494	0.0396	0.1074	0.4942	-0.0088	0.5581	-59.2737	-2.9287	-5.5994
22	6.4546	6.0856	1.9542	7.287	1.0986	4.8196	-0.1464	0.3253	-0.0271	-0.8421	-0.1195	-0.4016	-0.429	0.2725	0.1082	0.27	0.03	0.0218	0.3844	0.0109	0.2637	-41.8646	1.4721	-9.2692
23	3.1448	-0.6372	0.0907	3.1798	0.6062	4.6504	0.026	-0.1524	-0.099	0.1773	0.1317	0.3624	0.6826	-0.6988	0.0762	0.3814	-0.0286	-0.0352	0.3526	-0.0218	0.371	-51.3207	-30.1422	-21.76
24	1.5938	-0.3725	0.0268	1.6285	2.7886	5.3022	-0.1096	0.0507	0.0329	0.0125	0.1198	0.0373	0.1486	-0.1048	-0.001	0.3289	-0.0761	-0.0147	0.2967	-0.0021	0.2953	-46.842	-24.2798	-25.7254
25	3.382	0.7918	-0.485	5.6201	-1.5555	2.6953	-0.1377	0.3675	-0.0392	-0.0343	0.1896	0.7268	0.3767	-1.3692	-0.0118	0.3113	-0.0681	-0.006	0.3819	-0.0348	0.4622	-57.4615	-23.5844	-24.6605
26	7.4404	-2.4297	-0.2549	5.4482	-4.8433	6.5264	-0.4968	0.4766	-0.9663	0.0183	0.1988	0.9273	0.8465	-0.6569	-0.0621	0.4762	-0.2364	0.0537	0.5444	-0.0791	0.4332	-54.3366	-31.9863	-31.0974
27	3.0561	-0.8621	-0.9785	3.6007	-4.5322	7.3193	-0.3557	0.0371	0.1087	0.158	0.4488	0.249	-0.1083	-0.0297	-0.2432	0.3377	-0.0532	-0.0471	0.3297	-0.0279	0.3661	-43.4175	-29.0616	-16.6185
28	6.3149	-1.417	1.7526	4.8426	-0.3951	3.7682	0.3345	-0.308	-0.5685	0.6083	-0.2665	-0.372	0.0177	0.3154	0.0771	0.4524	-0.064	-0.009	0.4721	0.0303	0.3818	-26.0184	0.4194	9.8503
29	7.5356	-1.5233	0.5041	3.4024	-0.2445	4.2703	0.1801	-0.3933	0.5125	-0.0262	-0.1413	0.018	-0.1962	-0.1128	-0.0866	0.324	-0.0214	0.028	0.2654	-0.0216	0.2255	-29.9214	5.9764	-1.8471
30	5.5759	-0.6751	2.5179	8.6596	-1.5206	7.8936	0.0962	-0.5668	0.3304	0.7779	-0.1135	-0.121	-0.6132	0.2963	0.0515	0.3618	-0.0616	0.0062	0.4503	-0.0675	0.3042	-26.3633	9.0846	6.0434
31	2.2897	-1.8097	0.8253	7.5321	-4.9794	3.4974	0.4189	0.2675	-0.1699	-0.1195	-0.0769	-0.1814	0.3757	0.1127	-0.4202	0.2877	-0.0138	0.0298	0.3899	-0.0223	0.3833	-28.3067	-5.4539	4.1505
32	7.3162	-0.1661	-3.1443	1.4998	0.8015	4.028	-0.1527	0.0153	0.2048	0.1273	-0.0251	0.3008	-0.0856	-0.2077	0.1842	0.4198	0.069	-0.001	0.2876	0.0466	0.373	-28.6553	15.0934	-23.8168
33	2.2361	0.5851	0.9019	0.9445	0.5212	3.1596	0.0221	-0.218	0.0465	-0.0337	0.0755	-0.004	-0.286	-0.0658	-0.1094	0.3312	-0.0251	0.0071	0.3195	0.0804	0.3265	-22.3231	9.5312	-22.1403
34	7.3859	-3.6515	2.6805	7.1309	-0.9553	3.1813	-0.2608	-0.2912	0.6776	0.4177	0.0338	-0.1655	-0.6341	-0.2149	0.1548	0.4804	0.0159	0.0242	0.3247	-0.016	0.3023	-22.9496	19.1858	-17.5253
35	5.2357	1.074	4.3814	6.5511	-0.2433	3.8904	-0.2738	-0.1652	0.8486	-0.9077	-0.2464	-0.1315	-0.927	0.1167	0.3783	0.5063	0.009	0.0136	0.3071	0.0808	0.4723	-19.7982	19.7785	-28.0143
36	4.1815	0.6143	1.0302	2.5449	1.1715	5.3486	-0.114	-0.1604	0.04	0.2311	-0.1534	0.2263	-0.0722	-0.1542	0.1583	0.3326	-0.0655	-0.029	0.373	0.0456	0.3417	-32.5306	6.888	-24.4105
37	2.202	-0.4865	-1.2637	4.1706	-0.4563	8.1915	-0.0037	0.1201	0.1164	-0.4177	-0.3467	-0.0923	-0.336	0.7854	0.1637	0.3291	0.0113	-0.0783	0.4244	-0.0138	0.4109	-0.4107	-0.7805	-11.8687
38	1.1357	0.3167	1.3392	1.8366	-0.4986	2.6901	0.0907	-0.0568	0.0066	-0.0296	-0.0705	-0.1311	-0.0728	0.2553	-0.127	0.213	-0.0394	-0.028	0.38	-0.0123	0.291	-7.711	-1.6728	-7.9366
39	9.0698	-1.6643	-4.7928	4.4206	2.5965	3.8219	0.3272	-0.064	1.0645	0.1514	0.1418	-0.5812	-0.888	0.6961	-0.5599	0.325	-0.0469	-0.0277	0.3244	0.0241	0.4844	-3.0528	7.8879	-8.997
40	1.5535	-0.7762	-1.7214	5.8082	3.3423	6.0306	0.1984	-0.1311	-0.1627	-0.1156	-0.1335	-0.3635	-0.0715	0.244	-0.1742	0.2649	-0.0015	-0.0427	0.4176	0.0507	0.3464	-2.3579	-3.934	-11.6616
41	6.2695	-4.1562	-2.4257	3.6427	0.6688	4.6866	0.3498	0.2062	0.2258	0.1859	-0.5282	-0.2735	0.0793	-0.1959	0.2249	0.2277	-0.0467	-0.0566	0.4394	-0.0351	0.2132	-9.2588	-21.644	6.1119
42	0.4047	-0.5533	-0.9505	2.6974	0.7194	2.5344	0.0043	0.0885	-0.0334	-0.1267	-0.1387	-0.0772	-0.045	0.0392	0.1507	0.2223	0.0116	-0.034	0.3798	0.0029	0.2901	-13.3992	-25.3479	-0.2051
43	5.1705	3.3581	1.8678	7.2459	3.5351	6.4259	0.1501	-0.8731	0.028	0.6728	-0.4012	-0.2301	0.1771	-0.6004	0.2151	0.397	0.0532	-0.0387	0.6473	0.0607	0.2629	-13.9404	-26.3634	11.5527
44	6.2423	2.3303	2.5492	7.2868	5.2837	6.0548	0.2695	-0.1621	-0.9929	0.7233	0.1432	-0.6659	0.6973	0.6736	-0.3655	0.2459	0.0231	0.0121	0.3767	0.045	0.3193	-7.7229	-32.2568	5.2207
45	4.8613	1.4002	-0.7415	8.305	0.1346	0.9951	0.182	0.0012	0.4604	-0.3769	-0.234	0.4871	-0.3518	-0.1942	0.0158	0.2233	-0.0562	0.0442	0.3913	-0.005	0.2897	-12.1167	-14.5565	0.2922
46	7.115	1.884	2.9403	3.7413	-0.8044	3.3603	0.0902	0.1329	-0.2649	-0.1295	-0.1421	0.1378	0.5741	0.6124	0.0451	0.4214	0.0717	-0.0031	0.2712	-0.0259	0.2693	-26.4838	-43.2334	-13.0883
47	2.5845	0.4569	0.6453	1.8463	0.5232	0.9734	0.0946	0.1503	-0.3287	0.0086	0.0027	-0.0174	0.1888	0.1528	-0.0281	0.3213	-0.0458	-0.0016	0.3007	-0.0318	0.2849	-32.2996	-35.8935	-9.2792
48	6.45	-2.5587	-4.2703	4.9812	0.7081	9.0033	-0.1955	-0.5114	-0.196	0.4509	0.0759	-0.3436	0.9577	0.7385	0.1983	0.4892	0.0021	-0.0836	0.3513	-0.0107	0.3425	-26.7284	-43.1723	-6.5203
49	8.6062	0.0051	-4.1227	4.1425	-0.7588	4.277	0.0703	0.1474	-0.5612	-0.1691	-0.2221	-0.0202	0.2199	0.2013	0.1012	0.3765	-0.0248	-0.1121	0.3736	0.0148	0.3408	-28.5668	-40.6032	-15.3586
50	2.153	0.3132	-0.6788	3.7901	0.0774	2.1258	0.0092	-0.0884	0.1007	-0.0776	0.0976	0.1933	-0.0192	-0.1817	-0.0419	0.2206	-0.0127	0.0112	0.4263	0.0134	0.214	-37.6637	-20.0839	5.4732
51	5.048	-0.0797	1.3509	4.4919	-1.3774	3.8029	-0.1828	-0.3277	-0.1564	0.0648	0.1304	0.0783	0.0297	-0.0982	0.0027	0.2434	0.003	0.0796	0.2829	-0.0237	0.235	-40.5544	-22.5427	7.3277

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 2 through 13 )	A	2 - 13
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 14 through 51 )	A	14 - 51
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 52 through 91 )	A	52 - 91
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 1 through 13 )	B	1 - 13
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 14 through 43 )	B	14 - 43
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 44 through 69 )	B	44 - 69
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 70 through 91 )	B	70 - 91
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 1 through 13 )	C	1 - 13
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 14 through 51 )	C	14 - 51
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 52 through 69 )	C	52 - 69
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 70 through 77 )	C	70 - 77
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 78 through 91 )	C	78 - 91
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 1 through 10 )	D	1 - 10
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 11 through 51 )	D	11 - 51
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 52 through 64 )	D	52 - 64
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 65 through 77 )	D	65 - 77
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 78 through 91 )	D	78 - 91
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 1 through 13 )	E	1 - 13
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 14 through 51 )	E	14 - 51
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 52 through 69 )	E	52 - 69
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 70 through 77 )	E	70 - 77
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 78 through 91 )	E	78 - 91
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 1 through 13 )	F	1 - 13
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 14 through 51 )	F	14 - 51
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 52 through 69 )	F	52 - 69
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 70 through 77 )	F	70 - 77
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 78 through 91 )	F	78 - 91
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 1 through 10 )	G	1 - 10
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 11 through 43 )	G	11 - 43
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 44 through 77 )	G	44 - 77
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 78 through 91 )	G	78 - 91
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 1 through 13 )	H	1 - 13
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 14 through 51 )	H	14 - 51
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 52 through 69 )	H	52 - 69
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 70 through 77 )	H	70 - 77
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 78 through 91 )	H	78 - 91
37	X-RAY DIFFRACTION	37	chain 'I' and (resid 1 through 13 )	I	1 - 13
38	X-RAY DIFFRACTION	38	chain 'I' and (resid 14 through 51 )	I	14 - 51
39	X-RAY DIFFRACTION	39	chain 'I' and (resid 52 through 69 )	I	52 - 69
40	X-RAY DIFFRACTION	40	chain 'I' and (resid 70 through 91 )	I	70 - 91
41	X-RAY DIFFRACTION	41	chain 'J' and (resid 1 through 13 )	J	1 - 13
42	X-RAY DIFFRACTION	42	chain 'J' and (resid 14 through 51 )	J	14 - 51
43	X-RAY DIFFRACTION	43	chain 'J' and (resid 52 through 64 )	J	52 - 64
44	X-RAY DIFFRACTION	44	chain 'J' and (resid 65 through 77 )	J	65 - 77
45	X-RAY DIFFRACTION	45	chain 'J' and (resid 78 through 91 )	J	78 - 91
46	X-RAY DIFFRACTION	46	chain 'K' and (resid 1 through 13 )	K	1 - 13
47	X-RAY DIFFRACTION	47	chain 'K' and (resid 14 through 43 )	K	14 - 43
48	X-RAY DIFFRACTION	48	chain 'K' and (resid 44 through 69 )	K	44 - 69
49	X-RAY DIFFRACTION	49	chain 'K' and (resid 70 through 91 )	K	70 - 91
50	X-RAY DIFFRACTION	50	chain 'L' and (resid 1 through 51 )	L	1 - 51
51	X-RAY DIFFRACTION	51	chain 'L' and (resid 52 through 91 )	L	52 - 91

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