PDB-5kn1: Recombinant bovine skeletal calsequestrin, high-Ca2+ form

ID or keywords:

Entry

Database: PDB / ID: 5kn1

Title

Recombinant bovine skeletal calsequestrin, high-Ca2+ form

Components

Calsequestrin

Keywords

METAL BINDING PROTEIN / calsequestrin / polymer / calcium

Function / homology

Function and homology information

Stimuli-sensing channels / regulation of skeletal muscle contraction by regulation of release of sequestered calcium ion / regulation of store-operated calcium entry / Ion homeostasis / sarcoplasmic reticulum lumen / endoplasmic reticulum organization / sarcomere organization / protein polymerization / sarcoplasmic reticulum membrane / positive regulation of release of sequestered calcium ion into cytosol ...
Similarity search - Function

Biological species

Bos taurus (cattle)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.137 Å

Authors

Lewis, K.M. / Byrd, S. / Kang, C.

Funding support

United States, 2items

Citation

Journal: Int J Mol Sci / Year: 2016
Title: Characterization of Post-Translational Modifications to Calsequestrins of Cardiac and Skeletal Muscle.
Authors: Lewis, K.M. / Munske, G.R. / Byrd, S.S. / Kang, J. / Cho, H.J. / Rios, E. / Kang, C.

History

Deposition	Jun 27, 2016	Deposition site: RCSB / Processing site: RCSB
Supersession	Oct 5, 2016	ID: 4TLY
Revision 1.0	Oct 5, 2016	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2017	Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / pdbx_struct_oper_list Item: _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2	Dec 25, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Sep 27, 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.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _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.ptnr3_symmetry / _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 / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5kn1.cif.gz	631.3 KB	Display	PDBx/mmCIF format
PDB format	pdb5kn1.ent.gz	534.2 KB	Display	PDB format
PDBx/mmJSON format	5kn1.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5kn1_validation.pdf.gz	459.9 KB	Display	wwPDB validaton report
Full document	5kn1_full_validation.pdf.gz	465.7 KB	Display
Data in XML	5kn1_validation.xml.gz	41.5 KB	Display
Data in CIF	5kn1_validation.cif.gz	60 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kn/5kn1 ftp://data.pdbj.org/pub/pdb/validation_reports/kn/5kn1	HTTPS FTP

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Related structure data

Related structure data	5kn0C 5kn2C 5kn3C 3trpS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5crg-2 5crh-d 5kn2-1 5crg-1 5kn2-2 6ue4-d 6oww-2 6oww-1 2vaf-1 6oww-3 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

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Calsequestrin

B: Calsequestrin

C: Calsequestrin

hetero molecules

127 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Calsequestrin

hetero molecules

A: Calsequestrin

hetero molecules

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

2

B: Calsequestrin

C: Calsequestrin

hetero molecules

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

Unit cell

Length a, b, c (Å)	135.669, 165.604, 156.626
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	20
Space group name H-M	C222₁

Symmetry

Point symmetry: (Schoenflies symbol: C₂ (2 fold cyclic)) / Helical symmetry: (Rotation per n subunits: 120 °)

Components on special symmetry positions

ID	Model	Components
1	1	A-625- HOH
2	1	A-686- HOH

#1: Protein	Calsequestrin Mass: 41554.277 Da / Num. of mol.: 3 / Fragment: UNP residues 35-395 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bos taurus (cattle) / Gene: casq1, CASQ1 / Production host: Escherichia coli (E. coli) / References: UniProt: Q05JF3
#2: Chemical	... ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 40 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL Mass: 118.174 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 461 / 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: 3.67 Å³/Da / Density % sol: 66.46 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 0.1 M HEPES, 27.5 % (v/v) 2-methyl-2,4-pentanediol, 0.2 M NaCl

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Data collection

Diffraction	Mean temperature: 80 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 8.2.2 / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Dec 17, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.137→43.626 Å / Num. obs: 96658 / % possible obs: 99 % / Redundancy: 7.1 % / R_merge(I) obs: 0.0922 / Net I/σ(I): 13.4
Reflection shell	Resolution: 2.137→2.213 Å / Redundancy: 6.8 % / R_merge(I) obs: 0.8878 / Mean I/σ(I) obs: 2.29 / Num. measured obs: 9078 / % possible all: 94

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Processing

Software

Name	Version	Classification
PHENIX	1.10_2155	refinement
HKL-2000	v712	data reduction
HKL-2000	v712	data scaling
PHENIX	1.10_2155	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3trp

3trp

Resolution: 2.137→43.626 Å / SU ML: 0.18 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 21.99

	R_factor	Num. reflection	% reflection
R_free	0.2011	2000	2.07 %
R_work	0.1836	-	-
obs	0.184	96587	99.22 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.137→43.626 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8458	0	73	461	8992

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	8690
X-RAY DIFFRACTION	f_angle_d	0.684	11813
X-RAY DIFFRACTION	f_dihedral_angle_d	18.509	5227
X-RAY DIFFRACTION	f_chiral_restr	0.049	1275
X-RAY DIFFRACTION	f_plane_restr	0.004	1572

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 (%)
2.1371-2.1905	0.2525	131	0.2417	6228	X-RAY DIFFRACTION	93
2.1905-2.2497	0.3231	141	0.2508	6658	X-RAY DIFFRACTION	99
2.2497-2.3159	0.2669	142	0.2445	6720	X-RAY DIFFRACTION	99
2.3159-2.3907	0.2097	142	0.2154	6735	X-RAY DIFFRACTION	100
2.3907-2.4761	0.2225	143	0.2115	6740	X-RAY DIFFRACTION	100
2.4761-2.5752	0.2422	142	0.2148	6745	X-RAY DIFFRACTION	100
2.5752-2.6924	0.2422	144	0.2155	6774	X-RAY DIFFRACTION	100
2.6924-2.8343	0.2511	143	0.2228	6782	X-RAY DIFFRACTION	100
2.8343-3.0119	0.2174	144	0.218	6793	X-RAY DIFFRACTION	100
3.0119-3.2444	0.2313	144	0.216	6798	X-RAY DIFFRACTION	100
3.2444-3.5707	0.1937	144	0.1846	6808	X-RAY DIFFRACTION	100
3.5707-4.0871	0.1777	145	0.1573	6820	X-RAY DIFFRACTION	100
4.0871-5.148	0.1484	145	0.1336	6890	X-RAY DIFFRACTION	100
5.148-43.6347	0.1923	150	0.169	7096	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	0.135	0.3143	0.249	0.5803	0.5546	0.4582	0.1089	-0.0483	0.1458	0.2638	-0.2073	0.2314	-0.3555	-0.484	-0.0003	0.3506	-0.1338	-0.0493	0.5862	0.1143	0.4408	-32.2053	-12.0309	-2.7993
2	0.871	-0.9729	-0.2508	1.1136	0.2112	0.2095	-0.4018	-0.0604	-0.7739	0.6224	0.3328	0.5803	0.9532	-0.5553	-0.0363	0.664	-0.3222	-0.0295	0.5285	0.0961	0.4712	-33.0491	-26.6992	10.6502
3	0.8847	0.508	0.1819	0.7949	-0.759	1.3273	-0.0049	0.1983	-0.234	0.3184	-0.3263	0.4795	0.2323	-0.8103	0.0001	0.3359	-0.0702	0.0305	0.5715	0.0149	0.3942	-32.0319	-12.8072	12.9499
4	0.0901	0.0117	0.0627	0.0348	0.0275	0.0376	0.4227	0.133	0.4634	0.2124	0.4437	0.0761	0.5715	-0.236	0.0008	0.7694	0.1115	0.0586	0.9896	0.0794	0.81	-42.1739	-0.6015	11.8606
5	1.1999	0.3042	0.011	1.9542	0.2618	0.9778	0.1539	0.1207	-0.0309	-0.114	-0.089	0.4058	0.1226	-0.6619	-0.0003	0.3174	-0.0517	-0.0341	0.4928	0.0651	0.3545	-30.71	-11.5505	3.2023
6	0.2245	-0.4089	0.0324	1.0111	0.233	0.4365	0.3908	-0.481	-0.7407	0.3384	-0.392	0.834	0.4708	-0.5767	-0.0146	0.4931	-0.2363	-0.0046	0.7102	0.1094	0.422	-33.9378	-18.4991	20.9748
7	1.7044	0.9133	0.1039	0.491	0.2294	0.8481	0.1627	-0.1016	-0.0473	-0.0042	-0.1304	-0.0571	0.0744	-0.1794	-0.0002	0.3468	-0.0839	-0.0083	0.3136	0.0853	0.2684	-20.8035	-13.1699	10.7647
8	0.2469	0.1555	-0.0401	0.0658	0.1023	0.0439	-0.1166	0.916	-0.6414	0.1205	-0.0097	-0.3212	0.2541	-0.147	0.0002	0.4208	0.0438	-0.0289	0.4158	0.0303	0.3318	-3.5379	-20.0356	2.1459
9	1.4516	0.1618	0.563	0.4199	0.3506	1.1905	-0.0408	0.0406	-0.0239	0.1357	0.1271	-0.0552	-0.1773	0.1827	-0	0.2946	0.0405	-0.0552	0.3227	-0.0085	0.383	4.5086	-13.0267	5.1434
10	1.599	-0.1111	1.0595	0.3491	-0.0407	0.8942	0.0472	-0.0205	-0.5783	0.0046	0.1596	0.2346	0.4696	-0.0831	-0	0.4808	0.0402	-0.0696	0.2917	0.0305	0.4479	-1.7703	-23.115	9.9575
11	0.0855	0.0257	-0.0086	0.0552	-0.0777	0.1296	-0.1843	0.1217	0.7901	-0.3303	0.0919	-0.6214	0.1552	1.128	0.0003	0.3653	0.1182	-0.0823	0.5281	0.0483	0.5256	14.5827	-17.1702	5.4367
12	0.6707	-0.4058	0.1353	0.36	-0.168	0.9445	-0.0446	-0.1428	0.1542	0.4074	0.0785	-0.6648	0.0972	0.2003	-0	0.324	0.1016	-0.1015	0.3747	0.0172	0.4123	6.9645	-13.1523	15.1959
13	0.2401	0.2444	-0.0241	0.1789	-0.0548	0.622	-0.079	-0.5588	-0.3175	0.9124	0.1796	-0.3823	0.0623	0.1194	0.0002	0.5183	0.09	-0.0495	0.5146	0.118	0.4015	0.3371	-20.7893	21.4104
14	0.2321	-0.0594	0.156	0.0387	-0.0491	0.0556	-0.2344	-0.9138	-0.2521	0.128	0.3282	0.3921	-0.2168	-0.4159	-0.0004	0.3677	0.067	0.0106	0.4585	0.0578	0.3567	-5.0094	-3.7376	19.5396
15	1.6077	1.0134	-0.2837	1.0958	0.3767	0.7547	0.0507	-0.1207	-0.0236	0.0833	-0.008	-0.0563	0.0218	-0.0699	-0.0001	0.3033	0.024	0.0129	0.3097	0.0421	0.27	-10.1537	3.3367	14.1903
16	0.1864	0.1167	0.1061	0.1273	-0.0241	0.1845	0.2226	0.2114	0.0755	-0.4588	-0.1021	-0.8793	0.455	0.3117	-0.0002	0.3772	0.0369	0.0089	0.3675	-0.016	0.3901	2.5668	8.2029	12.6727
17	0.9274	0.1319	-0.5404	1.7952	0.5631	0.6359	-0.2447	-0.1455	0.2217	0.407	0.0709	-0.2169	-0.0386	0.0965	0.0004	0.3782	0.0426	0.0038	0.2907	0.0448	0.2704	-5.0807	3.329	15.9034
18	0.1106	0.0891	0.1597	0.1205	0.1026	0.1397	0.0176	0.0049	0.6942	-0.121	-0.2286	0.3484	-0.2083	-0.0057	-0	0.3154	0.0548	0.0738	0.3859	-0.0123	0.3566	-18.5654	13.9896	12.9003
19	0.6527	-0.7437	-0.0421	1.3231	0.4621	0.3991	-0.0329	-0.0276	0.078	0.2699	-0.1271	0.3846	-0.1816	-0.0973	-0.0001	0.3561	-0.0033	0.1107	0.3261	-0.0504	0.3452	-11.5114	14.1232	19.4708
20	1.2408	0.346	0.3392	0.8833	0.7555	0.5713	0.4363	-0.3516	0.2394	0.072	0.128	-0.3219	0.0055	-0.2913	0.0121	0.412	-0.0393	-0.0186	0.4578	-0.0545	0.376	0.1777	16.0072	20.7195
21	0.219	0.0425	0.2011	-0.0045	-0.0048	0.1484	0.0017	-0.0941	0.069	0.6056	-0.0891	-0.1778	0.2638	-0.1922	-0.0001	0.7584	-0.1462	0.0947	0.4489	0.0033	0.6242	-33.2224	-9.0854	59.9941
22	0.0686	-0.1119	-0.0565	0.1724	0.1161	0.1697	-0.1438	0.3643	0.6308	0.1107	0.2133	0.025	-0.4013	-0.1096	-0.0144	0.8177	-0.2281	0.0601	0.5599	0.1655	0.6619	-23.2144	-0.2972	43.3055
23	0.4378	-0.3675	-0.091	0.3244	0.0115	0.0527	-0.0152	-0.4085	0.2121	0.2336	-0.1326	-0.8666	-0.4384	0.638	0.0027	0.6335	-0.3638	-0.0181	0.6253	0.1449	0.6587	-15.7902	-6.6395	44.0948
24	0.3477	0.0142	-0.1954	0.0911	0.0887	0.1992	-0.3182	0.0231	-0.0256	-0.4399	0.4887	0.3268	-0.8506	-0.2265	0.0194	0.6219	-0.0539	-0.0969	0.5877	0.2882	0.5603	-33.0576	-4.549	35.5613
25	0.5869	0.5319	0.6733	0.5728	0.6303	0.9701	0.1324	-0.2718	0.357	-0.0933	-0.2322	0.2366	-0.4688	-0.8736	-0.1106	0.7479	-0.0422	-0.053	0.7455	0.1215	0.6906	-40.1133	-2.0012	43.2133
26	0.7645	-0.5195	-0.2312	0.6615	0.0694	0.15	-0.0403	0.133	0.4208	0.1252	0.1529	0.0291	-0.4937	0.0467	0.0005	0.5513	-0.1645	-0.0182	0.491	0.177	0.54	-26.4556	-7.4288	45.362
27	0.0853	-0.0054	-0.1553	1.6013	0.5028	1.2038	-0.0655	0.2133	-0.1112	-0.2105	0.0857	-0.0704	-0.2684	0.0019	-0.0012	0.5114	-0.2307	0.0423	0.5806	0.139	0.4313	-25.9	-15.9961	40.0114
28	0.1417	0.0401	0.2042	0.1576	0.0172	0.2303	-0.094	0.3006	-0.4722	0.6695	0.0786	-1.1342	-0.3353	0.6454	-0.0011	0.5635	-0.075	0.0885	0.7604	-0.0012	0.7616	-16.1719	-34.5325	49.2495
29	0.3606	-0.1966	0.2726	0.3738	0.0025	0.4703	-0.2046	0.4636	-0.339	-0.003	0.1807	-0.5557	0.2267	-0.2173	-0	0.5122	-0.1173	0.1121	0.5425	-0.0566	0.6612	-25.1356	-41.0987	46.2528
30	0.1125	-0.0611	0.0355	0.1458	-0.0906	-0.0097	0.016	0.9052	-0.2417	-0.3687	0.1546	-1.4911	-0.112	0.7924	0.0028	0.4406	-0.0566	0.187	0.8801	-0.0814	1.0869	-7.2476	-36.327	41.3284
31	0.9055	-0.1438	0.3423	1.2946	0.6064	0.9078	0.0091	0.6348	-0.2448	-0.6398	0.0459	-0.7401	0.193	0.3927	1.1912	0.4777	-0.1034	0.1571	0.6705	-0.0877	0.7231	-17.5524	-39.8313	40.7095
32	0.1118	0.0332	-0.1061	0.1008	0.0036	0.0988	-0.0374	0.5629	-0.7654	-0.913	0.0025	0.273	0.883	-0.4446	0.0047	0.7149	-0.1894	0.2068	0.5539	-0.0398	0.5815	-30.7214	-44.98	37.5122
33	0.2317	0.0042	0.2482	0.3343	0.2602	0.521	-0.321	1.6488	-0.3624	-0.7441	0.1821	-0.547	0.1294	0.4102	-0.0032	0.8276	-0.1312	0.3646	1.0401	-0.0918	0.7123	-15.4597	-37.5269	30.3174
34	1.1263	0.4213	-0.3589	0.7442	-0.1555	0.0733	0.2105	1.4572	0.2852	-0.7248	0.056	0.4392	0.0309	-0.2788	0.009	0.74	-0.1987	0.1519	0.7837	0.0126	0.4184	-31.7753	-34.773	31.3745
35	0.7205	-0.1743	0.5876	0.6861	-0.3208	0.5445	-0.2253	0.2765	0.1132	-0.3377	0.2906	0.3783	-0.2388	0.059	-0.0023	0.5778	-0.2859	-0.0173	0.5807	0.149	0.348	-40.7617	-30.3938	37.2157
36	0.3428	-0.5511	0.1694	0.9182	-0.246	0.0802	-0.0317	-0.2949	-0.6853	-0.3817	0.4996	0.5386	0.1393	-0.3247	0.0269	0.634	-0.2482	0.0195	0.6918	-0.0184	0.3232	-42.5365	-44.2488	38.2414
37	0.8194	0.3937	-0.1508	0.8757	-0.4044	0.8339	-0.3537	0.3853	0.1936	-0.3318	0.426	0.2119	0.0734	-0.0938	0.0008	0.5577	-0.2339	-0.0286	0.5721	0.1227	0.387	-43.1768	-32.3604	36.8503
38	0.4442	-0.472	-0.0377	0.462	0.2189	0.4317	-0.3098	0.2145	0.3198	-0.3448	0.479	0.5034	0.2092	-1.0406	-0.005	0.5815	-0.2785	-0.1878	0.6801	0.2734	0.5965	-51.7035	-30.307	34.7505
39	1.9685	-0.8143	-1.4047	0.3888	0.5239	0.9339	0.6847	0.1861	0.972	-0.0232	-0.4559	-0.149	0.2161	-1.3858	0.0939	0.6393	-0.2766	-0.2003	0.8443	0.2806	0.7657	-53.3326	-31.1756	29.3441
40	0.6108	0.2277	-0.2189	2.697	-0.7817	0.3802	-0.4353	0.298	-0.2384	-1.4184	0.5747	0.1682	0.6143	-0.943	0.0274	0.7462	-0.4225	-0.1539	1.1032	0.1065	0.5177	-50.4658	-43.7703	30.6212
41	0.1054	0.2763	0.375	0.6439	0.9358	1.5229	-0.0998	0.3928	0.9863	-0.8516	0.6877	0.3544	-0.5282	0.1601	0.2334	0.624	-0.0105	-0.0422	0.4888	0.3731	0.8948	-51.0422	-11.0794	45.2641
42	0.364	-0.0041	-0.0554	0.0299	0.0515	0.6091	0.6722	0.0159	0.451	0.0326	-0.2874	0.7681	-0.8508	-0.6453	0.0548	0.6185	0.2539	0.1286	0.5848	0.1442	1.6956	-64.8969	-10.8381	62.2814
43	0.0301	-0.0174	0.0421	0.0074	-0.0392	0.0608	-0.8467	1.0023	0.0027	-0.0253	-0.135	0.7079	0.3626	-0.0912	-0.0001	0.6357	0.1057	0.0316	0.8841	0.1566	1.2532	-66.4811	-18.5699	57.2433
44	0.0674	-0.2072	0.1678	0.401	-0.3021	0.1969	-0.3764	-0.5742	0.3835	0.2885	0.0498	0.6413	-0.9135	-0.1683	-0.001	0.8599	0.002	0.1517	0.5006	-0.1062	1.023	-53.2016	-10.8098	66.8361
45	0.202	-0.0549	0.186	0.0427	-0.08	0.1963	0.5942	0.341	0.1382	-0.1539	0.6603	0.4384	-0.8914	0.4537	0.0031	1.1034	-0.0982	0.3122	0.6214	-0.1284	1.3833	-45.523	-2.0689	61.8079
46	1.3662	0.0396	-0.1596	0.5945	0.2726	0.4097	-0.0628	0.5481	1.2654	-0.1277	-0.0706	1.1998	-1.0054	-0.7205	-0.0532	0.6236	0.0826	0.1124	0.4738	0.0977	1.068	-55.8072	-13.331	58.0882
47	1.2988	-0.1242	0.4745	0.6872	0.4622	1.3711	-0.0858	-0.2542	0.4028	0.463	-0.0406	0.6241	-0.4374	-0.2924	-0.8681	0.5507	0.0556	0.2468	0.4957	0.0094	0.8345	-55.0973	-21.1805	67.1474
48	0.0974	-0.0446	0.2003	0.2683	-0.3902	0.5526	-0.1513	0.5517	0.126	-0.4098	0.3791	0.2568	-0.2088	0.124	-0	0.4	-0.0692	0.032	0.4461	0.143	0.6627	-50.9922	-26.0468	54.348
49	0.1316	0.1103	0.1403	0.1739	-0.0293	0.3109	0.3496	0.0366	-0.1979	-0.8096	0.1457	0.0784	-0.057	-0.607	-0.0005	0.5883	-0.1061	0.0382	0.5242	0.0811	0.4689	-51.8576	-47.1371	51.2134
50	0.4454	0.0214	0.4817	2.1424	-0.3294	0.905	0.1546	0.2079	0.2383	0.0827	0.0075	0.3833	-0.309	-0.0489	0	0.358	-0.0891	0.0667	0.379	0.0506	0.4486	-53.5075	-46.7904	59.1004
51	0.6931	0.249	0.0022	1.8085	-0.8444	0.9849	-0.0363	0.0977	0.039	0.4082	-0.0749	0.1658	-0.002	0.0238	-0.0001	0.3652	-0.0826	0.0849	0.3569	0.071	0.4302	-51.5344	-46.8798	61.7568
52	0.8303	0.782	0.8023	1.6688	-0.1123	1.2275	0.0251	-0.8729	0.0883	0.7121	-0.0226	0.1692	-0.3058	0.1675	-0.0003	0.563	-0.0906	0.126	0.4078	0.0335	0.4589	-51.931	-46.6818	71.084
53	0.6194	-0.1644	-0.1387	0.204	-0.338	1.1551	0.2025	0.2075	0.1325	0.8537	-0.5021	-0.0597	-0.3182	-0.8884	-0.0008	0.6099	-0.2688	0.0423	0.4688	-0.0385	0.4096	-40.1626	-36.6716	70.1116
54	0.8729	-0.5652	-0.2583	0.6275	0.3323	-0.0142	0.0614	-0.1664	0.134	0.3658	-0.0114	0.0018	-0.073	-0.0465	-0.0002	0.5837	-0.1262	0.0262	0.4149	0.0164	0.3713	-36.8876	-27.2102	69.4578
55	0.296	-0.159	-0.26	0.0424	0.1265	0.2984	-0.2329	0.5381	-0.0916	0.05	0.0989	-0.5003	0.0221	-0.5062	-0.0003	0.4892	-0.1183	-0.0181	0.5733	0.006	0.6007	-24.8811	-37.0737	56.8306
56	1.2851	0.3347	0.1949	0.1699	0.1128	0.1135	0.1787	-0.0466	-1.1063	0.4896	-0.3838	-0.4745	-0.0104	-0.5131	-0.0612	0.673	-0.2132	-0.1289	0.51	0.1918	0.4552	-31.9031	-42.9396	71.4723
57	0.8925	-0.479	0.1399	0.2692	-0.0919	0.092	0.0746	0.1651	0.2986	0.0359	-0.0156	-0.2322	-0.162	0.0798	-0.0001	0.4366	-0.1297	-0.0286	0.3618	0.0483	0.3963	-29.9008	-24.5551	61.6721
58	0.7298	0.5042	0.5747	0.3137	0.2911	0.3818	-0.1787	-0.2949	0.2074	0.0472	0.1392	-0.2155	0.0284	0.2781	0.0003	0.5008	-0.1727	-0.087	0.3909	0.0039	0.4146	-24.1896	-25.0995	68.1878
59	0.7466	-0.0793	-1.3029	0.8043	-0.565	3.3517	-0.0292	-0.9304	0.6431	-0.4872	0.0125	-0.3765	-0.3936	0.9572	-0.5307	0.5595	-0.2068	-0.2209	0.4148	-0.0212	0.5297	-22.3045	-25.2922	73.496
60	3.7759	-0.4759	0.6953	2.9548	-1.5771	1.8222	0.0719	-0.4804	-0.1479	0.5815	0.5533	-0.2086	-0.0415	-0.5002	0.2995	0.7477	-0.1273	-0.1627	0.6119	0.1501	0.6849	-19.8555	-37.8284	71.7254

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 4:18)
2	X-RAY DIFFRACTION	2	(chain A and resid 19:29)
3	X-RAY DIFFRACTION	3	(chain A and resid 30:44)
4	X-RAY DIFFRACTION	4	(chain A and resid 45:48)
5	X-RAY DIFFRACTION	5	(chain A and resid 49:75)
6	X-RAY DIFFRACTION	6	(chain A and resid 76:86)
7	X-RAY DIFFRACTION	7	(chain A and resid 87:122)
8	X-RAY DIFFRACTION	8	(chain A and resid 123:131)
9	X-RAY DIFFRACTION	9	(chain A and resid 132:153)
10	X-RAY DIFFRACTION	10	(chain A and resid 154:181)
11	X-RAY DIFFRACTION	11	(chain A and resid 182:189)
12	X-RAY DIFFRACTION	12	(chain A and resid 190:209)
13	X-RAY DIFFRACTION	13	(chain A and resid 210:225)
14	X-RAY DIFFRACTION	14	(chain A and resid 226:231)
15	X-RAY DIFFRACTION	15	(chain A and resid 232:263)
16	X-RAY DIFFRACTION	16	(chain A and resid 264:272)
17	X-RAY DIFFRACTION	17	(chain A and resid 273:294)
18	X-RAY DIFFRACTION	18	(chain A and resid 295:304)
19	X-RAY DIFFRACTION	19	(chain A and resid 305:326)
20	X-RAY DIFFRACTION	20	(chain A and resid 327:349)
21	X-RAY DIFFRACTION	21	(chain B and resid 4:12)
22	X-RAY DIFFRACTION	22	(chain B and resid 13:22)
23	X-RAY DIFFRACTION	23	(chain B and resid 23:33)
24	X-RAY DIFFRACTION	24	(chain B and resid 34:43)
25	X-RAY DIFFRACTION	25	(chain B and resid 44:56)
26	X-RAY DIFFRACTION	26	(chain B and resid 57:82)
27	X-RAY DIFFRACTION	27	(chain B and resid 83:123)
28	X-RAY DIFFRACTION	28	(chain B and resid 124:132)
29	X-RAY DIFFRACTION	29	(chain B and resid 133:150)
30	X-RAY DIFFRACTION	30	(chain B and resid 151:165)
31	X-RAY DIFFRACTION	31	(chain B and resid 166:200)
32	X-RAY DIFFRACTION	32	(chain B and resid 201:204)
33	X-RAY DIFFRACTION	33	(chain B and resid 205:224)
34	X-RAY DIFFRACTION	34	(chain B and resid 225:231)
35	X-RAY DIFFRACTION	35	(chain B and resid 232:263)
36	X-RAY DIFFRACTION	36	(chain B and resid 264:273)
37	X-RAY DIFFRACTION	37	(chain B and resid 274:301)
38	X-RAY DIFFRACTION	38	(chain B and resid 302:318)
39	X-RAY DIFFRACTION	39	(chain B and resid 319:326)
40	X-RAY DIFFRACTION	40	(chain B and resid 327:349)
41	X-RAY DIFFRACTION	41	(chain C and resid 5:13)
42	X-RAY DIFFRACTION	42	(chain C and resid 14:25)
43	X-RAY DIFFRACTION	43	(chain C and resid 26:31)
44	X-RAY DIFFRACTION	44	(chain C and resid 32:43)
45	X-RAY DIFFRACTION	45	(chain C and resid 44:53)
46	X-RAY DIFFRACTION	46	(chain C and resid 54:82)
47	X-RAY DIFFRACTION	47	(chain C and resid 83:110)
48	X-RAY DIFFRACTION	48	(chain C and resid 111:125)
49	X-RAY DIFFRACTION	49	(chain C and resid 126:134)
50	X-RAY DIFFRACTION	50	(chain C and resid 135:164)
51	X-RAY DIFFRACTION	51	(chain C and resid 165:201)
52	X-RAY DIFFRACTION	52	(chain C and resid 202:224)
53	X-RAY DIFFRACTION	53	(chain C and resid 225:232)
54	X-RAY DIFFRACTION	54	(chain C and resid 233:255)
55	X-RAY DIFFRACTION	55	(chain C and resid 256:266)
56	X-RAY DIFFRACTION	56	(chain C and resid 267:282)
57	X-RAY DIFFRACTION	57	(chain C and resid 283:301)
58	X-RAY DIFFRACTION	58	(chain C and resid 302:318)
59	X-RAY DIFFRACTION	59	(chain C and resid 319:326)
60	X-RAY DIFFRACTION	60	(chain C and resid 327:349)

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