PDB-5swc: The structure of the beta-carbonic anhydrase CcaA

ID or keywords:

Entry

Database: PDB / ID: 5swc

Title

The structure of the beta-carbonic anhydrase CcaA

Components

Carbonic anhydrase

Keywords

LYASE / carboxysome / bacterial microcompartment / carbonic anhydrase / symmetry breaking / carbon fixation

Function / homology

Function and homology information

cyanate catabolic process / carbon utilization / carboxysome / carbon fixation / photosynthesis / carbonic anhydrase / carbonate dehydratase activity / zinc ion binding / identical protein binding
Similarity search - Function

Biological species

Synechocystis sp. (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.45 Å

Authors

Kimber, M.S. / McGurn, L. / White, S.A.

Funding support

Canada, 1items

Citation

Journal: Biochem. J. / Year: 2016
Title: The structure, kinetics and interactions of the beta-carboxysomal beta-carbonic anhydrase, CcaA.
Authors: McGurn, L.D. / Moazami-Goudarzi, M. / White, S.A. / Suwal, T. / Brar, B. / Tang, J.Q. / Espie, G.S. / Kimber, M.S.

History

Deposition	Aug 8, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 26, 2016	Provider: repository / Type: Initial release
Revision 1.1	Dec 28, 2016	Group: Database references
Revision 1.2	Sep 27, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Jan 8, 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_atom_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_atom_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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5swc.cif.gz	775.4 KB	Display	PDBx/mmCIF format
PDB format	pdb5swc.ent.gz	657.7 KB	Display	PDB format
PDBx/mmJSON format	5swc.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5swc_validation.pdf.gz	493.6 KB	Display	wwPDB validaton report
Full document	5swc_full_validation.pdf.gz	502.8 KB	Display
Data in XML	5swc_validation.xml.gz	57.8 KB	Display
Data in CIF	5swc_validation.cif.gz	83.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sw/5swc ftp://data.pdbj.org/pub/pdb/validation_reports/sw/5swc	HTTPS FTP

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Related structure data

Related structure data	1ekjS S: Starting model for refinement
Similar structure data	1gyg-1 6qlg-d 1gyg-2 4ay4-1 4q3l-1 4b4k-1 6qxa-2 1rxs-5 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	#49 - Jan 2004 Carbonic Anhydrase similarity (8)

Deposited unit

A: Carbonic anhydrase

B: Carbonic anhydrase

C: Carbonic anhydrase

D: Carbonic anhydrase

E: Carbonic anhydrase

F: Carbonic anhydrase

hetero molecules

163 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	202.950, 202.950, 70.510
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	79
Space group name H-M	I4

#1: Protein	Carbonic anhydrase / Carbonate dehydratase Mass: 26871.395 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Synechocystis sp. (strain PCC 6803 / Kazusa) (bacteria) Strain: PCC 6803 / Kazusa / Gene: icfA, slr1347 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q54735, carbonic anhydrase
#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Cl
#4: Chemical	... ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: CH₂O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1038 / 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: 2.25 Å³/Da / Density % sol: 45.37 % / Description: prismatic
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 4.6 Details: 7.1 mg/ml protein, 2.0 M Na formate, 0.1 M Na acetate

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.97888 Å
Detector	Type: RAYONIX MX-300 / Detector: CCD / Date: Jun 10, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97888 Å / Relative weight: 1
Reflection	Resolution: 1.34→48.816 Å / Num. obs: 317226 / % possible obs: 99 % / Redundancy: 4.7 % / B_iso Wilson estimate: 14.3 Å² / R_sym value: 0.054 / Net I/σ(I): 15.01
Reflection shell	Resolution: 1.45→1.5 Å / R_merge(I) obs: 0.613 / Mean I/σ(I) obs: 2.55 / % possible all: 99.5

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1EKJ

1ekj

Resolution: 1.45→48.816 Å / SU ML: 0.11 / Cross valid method: THROUGHOUT / σ(F): 1.99 / Phase error: 13.46

	R_factor	Num. reflection	% reflection
R_free	0.1465	2464	0.97 %
R_work	0.1308	-	-
obs	0.1309	253058	99.93 %

Solvent computation

Shrinkage radii: 0.7 Å / VDW probe radii: 0.9 Å

Refinement step

Cycle: LAST / Resolution: 1.45→48.816 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10260	0	74	1038	11372

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.013	10806
X-RAY DIFFRACTION	f_angle_d	1.418	14665
X-RAY DIFFRACTION	f_dihedral_angle_d	14.335	4029
X-RAY DIFFRACTION	f_chiral_restr	0.086	1606
X-RAY DIFFRACTION	f_plane_restr	0.007	1927

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 (%)
1.45-1.5018	0.2221	244	0.2122	24839	X-RAY DIFFRACTION	100
1.5018-1.562	0.1802	246	0.167	24964	X-RAY DIFFRACTION	100
1.562-1.6331	0.1731	244	0.1466	24954	X-RAY DIFFRACTION	100
1.6331-1.7192	0.1646	252	0.1324	25032	X-RAY DIFFRACTION	100
1.7192-1.8269	0.1504	242	0.1243	24944	X-RAY DIFFRACTION	100
1.8269-1.9679	0.1445	244	0.1268	25040	X-RAY DIFFRACTION	100
1.9679-2.166	0.1346	246	0.1169	25069	X-RAY DIFFRACTION	100
2.166-2.4794	0.1438	250	0.1183	25068	X-RAY DIFFRACTION	100
2.4794-3.1237	0.1546	247	0.1348	25187	X-RAY DIFFRACTION	100
3.1237-48.8432	0.1308	249	0.1262	25497	X-RAY DIFFRACTION	100

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	1.2541	-0.1922	-0.9854	3.0519	1.4399	2.9875	-0.0627	-0.0944	-0.3559	0.2137	0.083	-0.0925	0.6291	0.2338	-0.0114	0.2044	-0.0081	-0.016	0.16	-0.0382	0.3279	53.568	47.8476	43.9066
2	1.6702	-0.7544	-0.6939	3.4139	0.4274	1.3123	0.0353	0.2546	-0.1567	-0.4466	0.0078	-0.4141	0.0377	0.057	-0.04	0.1572	-0.0326	0.0349	0.1705	-0.0619	0.1915	55.4444	62.1314	29.9976
3	1.078	1.0368	-0.1514	1.0419	-0.3284	1.3394	-0.0424	0.1407	-0.2078	-0.1193	0.0541	-0.0564	0.0699	0.0531	0.0041	0.126	-0.0036	-0.0109	0.1353	-0.0381	0.1958	43.0478	61.5346	37.6741
4	0.2963	0.1724	0.3136	0.9283	0.6498	0.4784	-0.0574	0.0195	-0.0143	-0.0944	0.0267	0.0359	-0.078	0.0455	0.0227	0.1221	-0.0066	-0.0001	0.0993	-0.0125	0.1349	45.9276	76.7515	44.7764
5	4.7963	1.1451	0.9401	2.742	0.6352	0.9625	-0.0986	0.4198	-0.0202	-0.2729	0.1107	-0.144	-0.101	0.1612	0.0196	0.1651	-0.0222	0.0164	0.1361	-0.0206	0.133	49.3676	75.9136	33.9078
6	4.7347	0.1733	1.1094	3.6421	0.5961	5.2386	-0.0376	-0.6647	0.1528	0.617	-0.0368	0.3426	-0.0539	-0.2995	0.063	0.1871	-0.0088	0.0519	0.1819	-0.0193	0.1779	33.4496	72.0428	56.3716
7	2.028	-1.4187	1.8313	2.9907	-1.6911	2.3793	-0.1106	-0.3201	0.1416	0.2057	0.1285	0.186	-0.194	-0.268	0.0135	0.1556	0.0104	0.035	0.145	-0.0471	0.206	33.9231	80.7373	52.8314
8	3.665	-0.4484	-0.4259	1.9774	0.0088	4.2048	-0.014	-0.2277	-0.0365	0.2292	0.0381	0.8881	0.0811	-0.5432	-0.0481	0.1345	-0.0159	0.0509	0.1887	-0.0281	0.3548	24.9415	74.5476	46.4945
9	2.9264	1.6697	0.6263	4.6752	-0.7273	3.0149	-0.1874	0.3136	-0.006	-0.4392	0.1259	-0.0695	-0.0146	0.1324	0.0352	0.1737	-0.0129	-0.0153	0.1153	-0.0184	0.1365	44.1051	84.6211	33.0348
10	0.3618	0.7135	0.3812	5.5582	-1.4023	2.5776	-0.0548	0.024	0.0165	-0.071	0.1134	0.3727	-0.0162	-0.1512	-0.0836	0.098	-0.011	-0.0331	0.1258	-0.0213	0.1866	31.5755	68.8614	34.9954
11	1.1072	2.2214	0.0415	6.9573	1.2186	0.5103	-0.1053	0.0454	0.3407	-0.565	0.0042	0.4934	-0.4129	0.0049	0.0818	0.2689	-0.0175	-0.0891	0.178	0.0053	0.2562	32.1364	81.5394	28.4863
12	3.7196	0.8652	-0.4048	6.6049	-2.4597	5.833	-0.0452	0.3577	-0.0723	-0.3851	0.0887	-0.2187	0.0247	0.153	-0.0382	0.1208	-0.0127	-0.0209	0.1452	-0.0559	0.1888	36.9557	60.0522	28.1473
13	2.9078	0.7719	1.4056	1.1969	0.6025	2.5176	0.2003	-0.2006	-0.2067	0.03	-0.0979	0.1915	0.253	-0.2972	-0.1576	0.1463	-0.0134	-0.0209	0.0956	0.0244	0.2234	36.5744	55.0465	47.4996
14	0.2394	-0.185	-0.4067	0.6969	-0.1493	1.4019	-0.0769	0.141	-0.2132	-0.0622	0.1265	-0.0147	0.1545	-0.0728	-0.0445	0.1294	-0.0125	-0.0051	0.1254	-0.0393	0.2074	49.3792	58.0497	41.8273
15	0.6139	0.3896	0.4746	0.761	0.1308	0.2915	-0.0169	0.0281	0.0013	0.0781	0.0228	-0.0189	-0.0003	-0.0476	0.0169	0.1222	-0.0036	0.0031	0.1005	-0.0188	0.1444	51.7867	72.0855	51.2954
16	2.7893	-0.3047	-0.5483	1.8807	0.2975	1.6751	-0.0013	-0.0908	-0.0676	0.1304	0.0486	0.068	0.0101	-0.0673	-0.0614	0.1195	-0.0131	-0.0051	0.1004	-0.0035	0.1443	47.0463	63.6127	56.6967
17	4.0693	-0.6685	0.1126	5.578	-0.4942	2.4909	-0.0892	0.4025	0.2735	-0.2956	0.0566	-0.4418	-0.3188	0.2671	0.0485	0.1564	-0.0529	0.019	0.1716	-0.0043	0.1535	64.2183	76.8404	39.805
18	2.5824	-1.3565	2.3902	2.4163	-0.5721	2.8732	-0.0932	0.1052	0.2593	-0.0068	0.0175	-0.3523	-0.1209	0.2145	0.1333	0.1226	-0.0398	0.0152	0.1369	-0.0277	0.1773	65.0299	77.8949	48.7548
19	4.9951	0.1576	0.2154	3.2392	-0.8377	3.2593	-0.0366	0.4632	-0.0949	-0.2742	0.1175	-0.649	0.0222	0.7834	0.0536	0.1335	-0.0259	0.0455	0.2605	-0.0745	0.2904	71.6135	67.2907	45.6765
20	2.4163	1.5506	-0.7988	2.82	-1.4706	1.9486	0.1027	-0.2011	-0.1339	0.2712	-0.0959	0.0189	0.0149	0.0128	0.0039	0.1573	-0.0178	-0.0031	0.1117	-0.0092	0.1532	53.8638	65.7326	63.759
21	0.7462	0.6368	1.4018	1.9205	-0.3553	7.3744	0.016	0.1811	-0.2961	-0.1479	0.0496	-0.1838	0.3276	0.5256	-0.0322	0.1134	0.0288	-0.0035	0.112	-0.0532	0.2423	62.0668	56.4002	47.9481
22	3.3964	0.6318	0.3111	4.0647	0.269	4.3489	0.1815	-0.4219	-0.182	0.5946	-0.0024	0.0548	0.0666	0.0983	-0.1298	0.2099	-0.0035	-0.011	0.2019	0.033	0.264	64.1078	57.1571	61.8518
23	8.7229	-0.961	0.209	4.2116	0.1733	2.8543	0.2334	-1.2872	0.803	0.9918	-0.0858	-0.5162	-0.3105	0.6678	-0.082	0.5023	-0.1251	-0.1116	0.5134	-0.1053	0.3656	73.5035	102.94	89.0294
24	2.2506	0.2701	0.1863	1.9711	0.022	3.241	0.1213	-0.4643	-0.0823	0.3652	-0.1844	-0.8153	-0.224	0.8308	-0.0488	0.2141	-0.0295	-0.099	0.3552	-0.0269	0.3472	82.6996	90.7952	75.4411
25	1.1572	-0.5492	-0.8899	1.4376	0.0996	2.1272	0.0896	-0.3254	0.0899	0.3928	-0.0566	-0.2465	0.1282	0.2733	-0.0159	0.2929	0.0025	-0.0554	0.2033	-0.0185	0.1772	71.1715	85.5604	82.6952
26	0.6859	0.116	0.6014	0.8667	0.5922	1.1432	0.0545	-0.0541	0.0287	0.1169	-0.0234	0.0333	0.1032	0.0613	-0.0287	0.1613	-0.0032	0.001	0.112	-0.0244	0.1394	62.0659	84.3116	68.3591
27	1.5854	1.0551	-0.3807	4.0669	-1.4831	4.5286	-0.0572	0.0295	-0.0568	-0.0838	0.0254	-0.3967	0.107	0.2453	0.0156	0.1529	0.0107	-0.0109	0.1313	-0.0433	0.1851	72.8445	82.0066	67.1439
28	4.4885	-0.5006	0.9384	4.6867	-1.4297	3.2447	-0.1102	-0.3001	-0.0513	0.3667	0.0893	0.6502	0.1088	-0.6086	0.0118	0.2629	-0.0518	0.092	0.2486	-0.0708	0.2146	48.2713	82.4712	79.0602
29	0.3205	-0.714	0.3147	4.6475	1.207	1.0453	-0.0262	-0.0448	-0.0954	0.1457	-0.0033	0.4519	0.2424	-0.2336	0.0203	0.1939	-0.0617	0.0446	0.1491	-0.0357	0.1672	49.3086	77.3918	71.3449
30	3.1135	1.7156	-1.1465	2.3682	-1.9239	1.9976	0.172	-0.4924	-0.0304	0.9063	-0.1566	0.4365	0.8474	-0.3107	0.0749	0.5536	-0.171	0.1153	0.2543	-0.0059	0.2297	52.8246	69.8626	81.159
31	2.4952	-2.1857	0.0841	3.62	1.529	4.7125	0.1155	0.0478	-0.0221	0.1159	0.0454	-0.4076	0.1939	0.4889	-0.1226	0.1431	0.0073	-0.0447	0.1294	-0.0343	0.183	69.3324	73.6483	62.2928
32	3.1929	0.871	-0.6861	2.2354	0.2498	1.9658	-0.0411	-0.4084	-0.6473	0.7514	-0.1012	-0.2844	0.7747	0.0939	0.102	0.4903	0.0343	-0.0549	0.1986	0.0539	0.246	67.4851	70.1654	82.1594
33	3.6174	-0.6413	-0.8623	2.844	0.3242	5.7929	0.1776	-0.3357	-0.5674	0.5793	-0.097	-0.6188	0.8143	0.9783	-0.2038	0.6048	0.1268	-0.2067	0.4453	0.0002	0.4358	77.9521	77.4513	86.8038
34	3.6356	-0.331	1.0304	1.4081	-0.0392	1.5091	0.0101	-0.9857	-0.2189	0.6923	-0.0405	0.047	0.5588	-0.089	0.0339	0.5713	-0.0171	0.0269	0.412	-0.015	0.1706	61.8235	88.7016	91.9407
35	2.6566	0.0266	-0.4988	1.9617	1.352	1.0576	-0.0461	-0.4235	0.0127	0.4306	0.0003	-0.1584	0.0909	0.2216	0.0795	0.2354	0.0047	-0.0477	0.2021	-0.0311	0.1677	71.1601	94.0601	82.2581
36	0.5874	0.228	0.5209	1.0873	0.5913	1.2051	-0.0353	-0.1135	0.086	0.0456	-0.0268	0.0206	0.015	-0.0522	0.0787	0.1407	-0.0066	0.0057	0.1033	-0.0316	0.1245	59.9318	93.9819	69.4821
37	2.6013	1.2169	0.1785	1.7657	-0.4347	0.94	0.0524	-0.2815	0.1247	0.2896	-0.044	0.0665	0.0408	-0.1017	-0.0164	0.182	-0.0083	0.0214	0.1495	-0.0596	0.1245	55.626	96.631	79.2996
38	3.4032	0.7259	0.3443	4.7831	0.1542	4.8573	-0.0898	0.4899	0.0032	-0.5582	0.0918	-0.4185	0.0575	0.4024	-0.0799	0.1554	-0.0045	0.0497	0.2037	-0.0261	0.2224	73.8907	95.7118	58.7618
39	1.11	-0.8267	0.1606	3.9846	0.0031	1.1806	-0.0276	0.1545	0.1632	-0.3222	0.1059	-0.1702	-0.0544	-0.0022	-0.066	0.1576	-0.0241	0.0161	0.1544	-0.0063	0.1756	66.1213	100.0142	57.4169
40	4.8875	1.0643	-0.7331	4.7398	-1.1745	4.9413	-0.052	0.4193	0.4242	-0.1892	-0.1046	-0.7988	-0.2669	0.6936	0.1192	0.1835	-0.0569	0.0194	0.2311	0.0196	0.3478	74.2532	108.621	63.0573
41	2.9088	-1.3369	0.1908	3.0936	1.1651	2.4939	-0.0522	-0.5024	0.3809	0.3558	0.0253	0.1809	-0.1085	-0.0741	-0.0059	0.1716	-0.0048	0.0168	0.1463	-0.0722	0.1613	51.435	104.4544	74.2101
42	1.8052	-0.1637	0.3208	3.7707	-0.1081	2.9456	0.0381	-0.1152	0.5796	0.2546	-0.0238	-0.5128	-0.3267	0.3793	0.011	0.2154	-0.0589	-0.0423	0.1864	-0.0883	0.2969	70.9966	109.02	77.255
43	6.1593	2.8003	-0.7096	8.216	-1.4669	3.518	0.1514	0.8766	0.3758	-0.9603	0.0735	0.7709	-0.3183	-0.5614	-0.2488	0.5083	0.187	-0.0728	0.4102	0.0249	0.3941	27.6709	115.6097	32.8359
44	2.9325	0.3058	-0.7271	2.4603	-0.8676	1.606	0.2798	0.538	0.5124	-0.5368	-0.0383	-0.0246	-0.8686	0.0354	-0.0092	0.5192	0.0421	0.0892	0.2001	0.0424	0.2791	46.0185	121.0715	38.0663
45	1.9999	-0.6771	-0.4906	1.3409	0.7108	0.4849	0.0819	0.1798	0.1562	-0.1647	-0.0684	0.0705	-0.2418	-0.153	-0.0347	0.2285	0.0333	-0.006	0.1583	-0.0326	0.2046	36.8314	118.2584	48.6527
46	0.3895	0.1863	0.0567	0.967	0.2089	0.4668	0.0012	0.0003	0.0922	0.0129	0.0132	-0.0505	-0.0321	-0.0221	-0.039	0.1437	0.0023	0.0089	0.097	-0.027	0.1498	45.7234	104.7786	54.1996
47	1.6611	-1.165	-0.8692	1.2905	1.2751	3.0116	0.0445	0.0656	0.1307	-0.1757	0.0692	-0.0838	-0.2137	0.1479	-0.1464	0.1601	-0.0197	0.0254	0.0966	-0.0258	0.1798	51.8038	113.4927	50.7032
48	2.2032	0.1377	-0.1685	4.1341	0.6026	4.1589	-0.0375	-0.1816	-0.3072	0.4338	-0.0356	0.5173	0.407	-0.3159	0.0321	0.1591	-0.026	0.0568	0.1623	-0.0324	0.2618	30.8223	100.4562	63.1319
49	3.1193	0.8863	1.8305	3.2146	1.6463	4.2089	0.0401	-0.3247	-0.0796	0.3868	-0.1283	0.1278	0.4467	-0.1708	0.0468	0.1784	-0.0094	0.0371	0.1368	-0.0102	0.1626	39.6416	99.4314	66.6173
50	4.7933	-0.2447	-1.1327	3.7164	0.0008	5.3057	-0.1523	-0.6383	0.138	0.4539	0.1253	0.5161	0.0192	-0.5969	0.0386	0.2187	0.0273	0.0775	0.256	-0.0453	0.2445	34.5159	109.9723	71.3329
51	3.187	-0.8464	1.01	3.237	0.9651	2.1758	0.004	0.092	0.4336	-0.1487	0.0208	-0.3065	-0.2371	0.1806	-0.0411	0.1506	0.0012	0.0097	0.0961	-0.0298	0.1944	57.3373	112.3842	59.1991
52	3.5374	-0.3736	1.7533	1.5279	-0.0527	1.2029	-0.1	-0.2992	0.159	0.0522	0.0192	0.1035	-0.1331	-0.2004	0.0885	0.1622	0.0305	0.0142	0.1079	-0.0603	0.1982	38.8159	120.5481	62.425
53	3.4923	-1.9134	0.3887	3.1697	0.0143	1.4868	-0.1941	-0.144	0.0502	0.208	0.1487	-0.6454	0.1371	0.3229	0.0178	0.2285	0.024	-0.0122	0.1905	-0.0411	0.3057	51.8447	120.3624	68.1341
54	5.1457	0.5184	-0.4125	5.5635	-0.1953	2.03	-0.0727	0.282	-0.4599	0.03	0.0631	-0.3133	0.0161	0.6511	-0.0538	0.2842	-0.0312	-0.0269	0.2609	-0.0081	0.3671	57.2028	128.2804	54.6166
55	8.0708	-0.3381	0.2318	2.2653	0.4811	2.062	0.0857	0.1789	0.3085	-0.1733	-0.0962	-0.1036	-0.3411	-0.0217	0.0328	0.2529	0.0483	-0.0124	0.1255	-0.0266	0.2049	36.5504	128.8821	53.4694
56	1.36	-0.8852	-0.4092	3.7125	1.0818	1.3965	-0.105	-0.1978	-0.0012	0.1024	-0.2072	0.6317	-0.1603	-0.3956	0.2866	0.1687	0.0606	-0.0546	0.2587	-0.109	0.2861	24.3003	114.3248	51.3545
57	1.2174	0.7651	0.1825	0.6459	-0.2818	1.2175	0.1102	-0.0498	0.3152	-0.1794	-0.062	0.1657	-0.2798	-0.2562	-0.0582	0.2527	0.0564	-0.0088	0.1585	-0.0336	0.2273	34.6217	114.4779	41.6749
58	0.5695	-0.3266	-0.1419	1.5159	0.717	0.4025	0.0457	-0.0004	0.0466	-0.0776	-0.0042	0.0598	-0.0205	-0.035	-0.0479	0.134	0.0007	-0.0024	0.103	-0.0279	0.1474	41.2869	99.6206	47.0072
59	1.0072	0.24	-0.8182	2.0266	-0.5007	4.3712	-0.0016	-0.01	0.0097	-0.0836	-0.0774	0.356	0.1296	-0.3361	0.0987	0.1417	0.0042	-0.0137	0.1339	-0.054	0.2332	30.1375	100.0643	47.0128
60	4.6294	-1.4083	2.0952	3.0146	0.1417	5.3703	0.0755	0.2598	0.0613	-0.2905	0.0357	-0.4254	-0.0098	0.6123	-0.0581	0.207	-0.0338	0.0581	0.166	-0.0286	0.2176	55.5868	104.508	37.8423
61	0.8201	0.797	1.4239	2.693	1.757	3.4419	-0.0527	0.1049	-0.0291	-0.1402	0.1522	-0.1721	0.1413	0.3294	-0.1352	0.1715	0.0011	0.0303	0.1222	-0.0335	0.1543	52.6156	95.7255	38.527
62	4.3211	0.1205	-3.417	2.1414	0.895	5.3392	0.2015	0.1677	0.3061	-0.4452	0.0718	-0.1187	-0.4678	0.1749	-0.2311	0.3014	-0.0141	0.0179	0.1415	-0.015	0.17	48.4081	101.2866	27.2932
63	2.4483	1.7703	0.5284	4.2221	-0.6665	3.0166	-0.0007	-0.03	0.1868	-0.1106	0.0361	0.5579	-0.0095	-0.3915	-0.0073	0.1537	0.0142	-0.0296	0.1251	-0.0273	0.2306	31.0533	91.138	42.2797
64	2.7196	-0.0393	0.4143	3.9977	1.5202	2.9424	-0.014	0.4459	0.1071	-0.9056	0.0343	0.1684	-0.2613	-0.0917	-0.0577	0.3267	0.043	-0.0681	0.1711	0.0012	0.1705	35.3125	105.3185	28.56

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid -2:17)
2	X-RAY DIFFRACTION	2	(chain A and resid 18:37)
3	X-RAY DIFFRACTION	3	(chain A and resid 38:57)
4	X-RAY DIFFRACTION	4	(chain A and resid 58:77)
5	X-RAY DIFFRACTION	5	(chain A and resid 78:97)
6	X-RAY DIFFRACTION	6	(chain A and resid 98:117)
7	X-RAY DIFFRACTION	7	(chain A and resid 118:137)
8	X-RAY DIFFRACTION	8	(chain A and resid 138:157)
9	X-RAY DIFFRACTION	9	(chain A and resid 158:177)
10	X-RAY DIFFRACTION	10	(chain A and resid 178:197)
11	X-RAY DIFFRACTION	11	(chain A and resid 198:220)
12	X-RAY DIFFRACTION	12	(chain B and resid -2:17)
13	X-RAY DIFFRACTION	13	(chain B and resid 18:37)
14	X-RAY DIFFRACTION	14	(chain B and resid 38:57)
15	X-RAY DIFFRACTION	15	(chain B and resid 58:77)
16	X-RAY DIFFRACTION	16	(chain B and resid 78:97)
17	X-RAY DIFFRACTION	17	(chain B and resid 98:117)
18	X-RAY DIFFRACTION	18	(chain B and resid 118:137)
19	X-RAY DIFFRACTION	19	(chain B and resid 138:157)
20	X-RAY DIFFRACTION	20	(chain B and resid 158:177)
21	X-RAY DIFFRACTION	21	(chain B and resid 178:197)
22	X-RAY DIFFRACTION	22	(chain B and resid 198:220)
23	X-RAY DIFFRACTION	23	(chain C and resid -2:17)
24	X-RAY DIFFRACTION	24	(chain C and resid 18:37)
25	X-RAY DIFFRACTION	25	(chain C and resid 38:57)
26	X-RAY DIFFRACTION	26	(chain C and resid 58:77)
27	X-RAY DIFFRACTION	27	(chain C and resid 78:97)
28	X-RAY DIFFRACTION	28	(chain C and resid 98:117)
29	X-RAY DIFFRACTION	29	(chain C and resid 118:137)
30	X-RAY DIFFRACTION	30	(chain C and resid 138:157)
31	X-RAY DIFFRACTION	31	(chain C and resid 158:177)
32	X-RAY DIFFRACTION	32	(chain C and resid 178:205)
33	X-RAY DIFFRACTION	33	(chain D and resid -1:17)
34	X-RAY DIFFRACTION	34	(chain D and resid 18:37)
35	X-RAY DIFFRACTION	35	(chain D and resid 38:57)
36	X-RAY DIFFRACTION	36	(chain D and resid 58:77)
37	X-RAY DIFFRACTION	37	(chain D and resid 78:97)
38	X-RAY DIFFRACTION	38	(chain D and resid 98:117)
39	X-RAY DIFFRACTION	39	(chain D and resid 118:137)
40	X-RAY DIFFRACTION	40	(chain D and resid 138:157)
41	X-RAY DIFFRACTION	41	(chain D and resid 158:177)
42	X-RAY DIFFRACTION	42	(chain D and resid 178:204)
43	X-RAY DIFFRACTION	43	(chain E and resid -2:17)
44	X-RAY DIFFRACTION	44	(chain E and resid 18:37)
45	X-RAY DIFFRACTION	45	(chain E and resid 38:57)
46	X-RAY DIFFRACTION	46	(chain E and resid 58:77)
47	X-RAY DIFFRACTION	47	(chain E and resid 78:97)
48	X-RAY DIFFRACTION	48	(chain E and resid 98:117)
49	X-RAY DIFFRACTION	49	(chain E and resid 118:137)
50	X-RAY DIFFRACTION	50	(chain E and resid 138:157)
51	X-RAY DIFFRACTION	51	(chain E and resid 158:177)
52	X-RAY DIFFRACTION	52	(chain E and resid 178:197)
53	X-RAY DIFFRACTION	53	(chain E and resid 198:220)
54	X-RAY DIFFRACTION	54	(chain F and resid -8:0)
55	X-RAY DIFFRACTION	55	(chain F and resid 1:17)
56	X-RAY DIFFRACTION	56	(chain F and resid 18:37)
57	X-RAY DIFFRACTION	57	(chain F and resid 38:57)
58	X-RAY DIFFRACTION	58	(chain F and resid 58:77)
59	X-RAY DIFFRACTION	59	(chain F and resid 78:97)
60	X-RAY DIFFRACTION	60	(chain F and resid 98:117)
61	X-RAY DIFFRACTION	61	(chain F and resid 118:137)
62	X-RAY DIFFRACTION	62	(chain F and resid 138:157)
63	X-RAY DIFFRACTION	63	(chain F and resid 158:177)
64	X-RAY DIFFRACTION	64	(chain F and resid 178:204)

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