PDB-5ds2: Core domain of the class I small heat-shock protein HSP 18.1 from...

ID or keywords:

Entry

Database: PDB / ID: 5ds2

Title

Core domain of the class I small heat-shock protein HSP 18.1 from Pisum sativum

Components

18.1 kDa class I heat shock protein

Keywords

CHAPERONE / small heat-shock protein / stress

Function / homology

Function and homology information

protein stabilization / protein-containing complex / identical protein binding /

cytoplasm
Similarity search - Function

Biological species

Pisum sativum (garden pea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.85 Å

Authors

Shepherd, D.A. / Laganowsky, A. / Allison, T.M. / Hochberg, G.K.A. / Benesch, J.L.P.

Citation

Journal: Science / Year: 2018
Title: Structural principles that enable oligomeric small heat-shock protein paralogs to evolve distinct functions.
Authors: Hochberg, G.K.A. / Shepherd, D.A. / Marklund, E.G. / Santhanagoplan, I. / Degiacomi, M.T. / Laganowsky, A. / Allison, T.M. / Basha, E. / Marty, M.T. / Galpin, M.R. / Struwe, W.B. / Baldwin, ...

History

Deposition	Sep 16, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Sep 28, 2016	Provider: repository / Type: Initial release
Revision 1.1	Mar 4, 2020	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Jan 10, 2024	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 / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5ds2.cif.gz	255.7 KB	Display	PDBx/mmCIF format
PDB format	pdb5ds2.ent.gz	209.9 KB	Display	PDB format
PDBx/mmJSON format	5ds2.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ds/5ds2 ftp://data.pdbj.org/pub/pdb/validation_reports/ds/5ds2	HTTPS FTP

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Related structure data

Related structure data	5ds1C 1gmeS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2h50-4 2h53-11 2h53-5 2h53-12 2h53-7 2h53-6 2h53-8 2h53-4 2h53-3 2h53-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

5ds1C

1gmeS

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#32 - Aug 2002 Chaperones similarity (1) #127 - Jul 2010 Crystallins similarity (4) #108 - Dec 2008 Hsp90 similarity (1)

Deposited unit

A: 18.1 kDa class I heat shock protein

B: 18.1 kDa class I heat shock protein

C: 18.1 kDa class I heat shock protein

D: 18.1 kDa class I heat shock protein

E: 18.1 kDa class I heat shock protein

F: 18.1 kDa class I heat shock protein

hetero molecules

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

1

A: 18.1 kDa class I heat shock protein

B: 18.1 kDa class I heat shock protein

hetero molecules

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

2

C: 18.1 kDa class I heat shock protein

D: 18.1 kDa class I heat shock protein

hetero molecules

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

3

E: 18.1 kDa class I heat shock protein

F: 18.1 kDa class I heat shock protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	89.060, 89.060, 142.900
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	154
Space group name H-M	P3₂21

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Beg auth comp-ID: SER / Beg label comp-ID: SER / End auth comp-ID: LYS / End label comp-ID: LYS / Refine code: 0 / Auth seq-ID: 2 - 95 / Label seq-ID: 2 - 95

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

#1: Protein	18.1 kDa class I heat shock protein / HSP 18.1 Mass: 10999.469 Da / Num. of mol.: 6 / Fragment: UNP residues 50-143 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pisum sativum (garden pea) / Gene: HSP18.1 / Production host: Escherichia coli (E. coli) / References: UniProt: P19243
#2: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: SO₄
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 340 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.48 Å³/Da / Density % sol: 50.38 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: c18.1 crystallised in 200 mM Li2SO4, 100 mM Tris-HCl, pH8.5, 30 % (w/v) PEG 400 in hanging drop plates at room temperature.

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.843 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Sep 30, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.843 Å / Relative weight: 1
Reflection	Resolution: 1.85→77.13 Å / Num. obs: 56563 / % possible obs: 99.9 % / Redundancy: 10.02 % / R_rim(I) all: 0.041 / Net I/σ(I): 35.12

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0049	refinement
XDS		data reduction
XDS		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1gme

1gme

Resolution: 1.85→77.13 Å / Cor.coef. F_o:F_c: 0.962 / Cor.coef. F_o:F_c free: 0.942 / SU B: 7.962 / SU ML: 0.123 / Cross valid method: THROUGHOUT / ESU R: 0.146 / ESU R Free: 0.14 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24487	2844	5 %	RANDOM
R_work	0.20337	-	-	-
obs	0.2054	53717	99.87 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 51.791 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.24 Å²	0.12 Å²	0 Å²
2-	-	0.24 Å²	-0 Å²
3-	-	-	-0.79 Å²

Refinement step

Cycle: 1 / Resolution: 1.85→77.13 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4493	0	85	340	4918

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.017	0.019	4677
X-RAY DIFFRACTION	r_bond_other_d	0.011	0.02	4485
X-RAY DIFFRACTION	r_angle_refined_deg	1.746	1.983	6311
X-RAY DIFFRACTION	r_angle_other_deg	1.645	3	10343
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.881	5	568
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.848	23.665	221
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.294	15	889
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.384	15	49
X-RAY DIFFRACTION	r_chiral_restr	0.094	0.2	701
X-RAY DIFFRACTION	r_gen_planes_refined	0.011	0.021	5125
X-RAY DIFFRACTION	r_gen_planes_other	0.008	0.02	992
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	2.013	2.318	2263
X-RAY DIFFRACTION	r_mcbond_other	2.008	2.317	2262
X-RAY DIFFRACTION	r_mcangle_it	2.67	3.466	2822
X-RAY DIFFRACTION	r_mcangle_other	2.671	3.467	2823
X-RAY DIFFRACTION	r_scbond_it	3.445	2.792	2414
X-RAY DIFFRACTION	r_scbond_other	2.709	2.619	2346
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	3.919	3.81	3383
X-RAY DIFFRACTION	r_long_range_B_refined	8.589	19.908	5075
X-RAY DIFFRACTION	r_long_range_B_other	8.301	18.809	4875
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	5172	0.11
1	2	B	5172	0.11
2	1	A	5180	0.1
2	2	C	5180	0.1
3	1	A	5170	0.1
3	2	D	5170	0.1
4	1	A	5120	0.12
4	2	E	5120	0.12
5	1	A	5221	0.11
5	2	F	5221	0.11
6	1	B	5075	0.11
6	2	C	5075	0.11
7	1	B	5051	0.09
7	2	D	5051	0.09
8	1	B	5262	0.1
8	2	E	5262	0.1
9	1	B	5037	0.11
9	2	F	5037	0.11
10	1	C	5118	0.1
10	2	D	5118	0.1
11	1	C	5092	0.1
11	2	E	5092	0.1
12	1	C	5208	0.09
12	2	F	5208	0.09
13	1	D	5098	0.11
13	2	E	5098	0.11
14	1	D	5125	0.11
14	2	F	5125	0.11
15	1	E	5072	0.11
15	2	F	5072	0.11

LS refinement shell

Resolution: 1.85→1.898 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.365	255	-
R_work	0.326	3873	-
obs	-	-	99.88 %

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	18.1752	-8.1058	0.5273	8.6204	-9.922	18.8391	0.012	-1.1222	0.9672	1.0698	0.4296	-0.1538	-2.2016	0.1073	-0.4416	0.4354	-0.0482	-0.0409	0.1381	-0.0247	0.2756	-41.037	0.886	-17.889
2	5.1369	-1.9637	4.1746	4.1702	-3.7883	9.6809	0.1035	-0.2216	-0.2263	-0.3054	0.0527	0.3947	0.3338	-0.3868	-0.1562	0.1821	0.0654	-0.1298	0.0524	-0.0508	0.1402	-48.47	-4.66	-23.547
3	10.5921	-7.4298	9.6601	7.6019	-11.3383	31.819	-0.3479	-0.4762	0.1005	-0.0223	0.4093	0.137	-0.4394	-0.8884	-0.0614	0.1748	0.0519	-0.0814	0.1564	-0.0235	0.154	-54.68	1.308	-22.137
4	7.6456	2.9357	4.7078	1.9055	1.6317	2.9419	0.6833	-0.7653	-0.55	0.3494	-0.3281	-0.1832	0.3699	-0.4983	-0.3552	0.6304	0.1752	-0.1119	0.6122	0.1317	0.1987	-46.09	-8.611	-7.602
5	16.7239	-6.6162	10.9157	9.893	-4.1523	9.1654	-0.4334	-0.3792	-0.2995	0.3333	0.6121	0.3839	-0.0888	-0.5925	-0.1788	0.4424	-0.0011	0.0477	0.3917	0.0493	0.1495	-35.482	-16.565	6.214
6	2.224	-1.4599	3.6529	16.0249	-0.5662	14.5876	0.0625	0.0711	0.3159	0.9523	-0.2536	-0.6505	0.0295	0.1331	0.1912	0.315	0.1314	-0.0416	0.1045	-0.0276	0.1193	-29.134	-8.49	-1.169
7	16.3417	-12.8761	20.3143	20.6075	-13.1651	26.673	-0.2104	-0.3396	-0.0154	0.4009	-0.0879	0.0307	0.2024	-0.3706	0.2984	0.29	0.1226	0.1234	0.2036	-0.0123	0.273	-46.1	-2.872	-8.796
8	7.9909	-2.8383	4.5368	1.9103	-3.4034	12.1613	-0.2405	-0.4838	0.0811	-0.1772	0.3768	0.1906	-0.2649	-1.1866	-0.1363	0.3876	0.181	-0.2136	0.2439	-0.0642	0.1902	-54.643	1.349	-28.071
9	9.7588	-8.669	9.7775	11.8632	-10.8534	11.4399	0.4342	0.3442	-0.3395	-0.5283	0.0173	0.5998	0.5585	0.1514	-0.4515	0.1989	0.0592	-0.1425	0.0579	-0.0301	0.1608	-46.607	-8.547	-26.062
10	12.4471	-6.1894	8.9303	5.7206	-5.607	18.8078	-0.2956	0.3531	0.5553	0.2299	-0.0797	-0.3504	-0.8006	0.3621	0.3753	0.4128	0.1282	0.0094	0.1021	-0.0316	0.1732	-28.923	-8.668	-6.132
11	4.1299	-2.9109	4.0768	4.2067	-5.5726	12.0833	0.0101	-0.2698	-0.25	0.155	0.2269	0.2323	0.3865	-0.332	-0.2371	0.2075	0.074	-0.0519	0.0821	-0.0184	0.1083	-29.93	-16.393	-4.673
12	20.7182	-6.5104	12.6918	6.9024	-4.7509	20.7941	0.0985	1.2764	-0.5648	0.2271	0.0022	-0.2665	0.1185	1.5274	-0.1007	0.3018	0.1401	-0.006	0.2035	-0.0407	0.1957	-20.661	-16.65	-14.217
13	14.3133	-5.5084	8.1018	6.257	-6.6613	19.9712	0.2954	1.0388	0.3327	-0.2987	-0.2609	-0.1343	0.5317	1.0084	-0.0345	0.1975	0.101	-0.0143	0.1404	-0.0125	0.1036	-23.029	-11.399	-15.95
14	37.1548	-27.1605	42.5304	20.1797	-33.3695	66.1502	0.5607	0.6851	-0.7055	-0.2971	-0.4663	0.3543	-0.0372	1.3936	-0.0944	0.4908	0.0774	-0.0738	0.5894	-0.1413	0.3684	-34.381	-4.001	-34.21
15	8.372	-0.1741	4.5786	5.6396	0.0103	13.0465	-0.3538	0.6749	0.309	-0.654	-0.102	-0.0576	-0.6375	0.4405	0.4558	0.2358	0.0178	-0.0759	0.0998	0.048	0.141	-40.424	3.245	-29.609
16	7.5976	-3.5535	9.3036	3.9348	-2.4254	14.2388	-0.1167	0.6016	0.7042	0.0409	-0.2755	-0.4509	-0.0285	0.2708	0.3921	0.2062	0.0436	-0.0923	0.2973	0.1533	0.225	-22.607	-7.331	-14.16
17	5.1839	-6.6592	1.8327	24.0865	5.6441	8.1744	-0.1616	0.153	0.3689	0.1548	0.2645	-1.6244	-0.2018	1.0652	-0.1029	0.226	0.0858	-0.1076	0.2605	-0.0051	0.333	-17.609	-20.045	-0.969
18	13.6183	-6.5865	8.7444	5.6458	-4.1969	7.7235	0.5181	0.0396	-0.7634	-0.358	0.0407	0.363	0.8489	-0.1208	-0.5588	0.3338	0.0908	-0.094	0.1033	-0.0236	0.0997	-29.416	-20.736	-9.092
19	15.9591	-9.0606	0.7391	8.1154	-1.5081	6.1888	-0.0687	-0.244	-0.9372	0.1579	0.203	0.4359	0.1528	-0.0076	-0.1343	0.1777	0.0546	-0.0256	0.1068	0.0487	0.0856	-35.253	16.96	-18.871
20	8.2006	-7.1453	1.1484	12.0098	-0.7025	2.65	0.0237	0.1569	0.5733	-0.1484	0.0096	-0.836	-0.2064	0.1888	-0.0332	0.1385	0.0039	0.0088	0.1177	0.0413	0.0861	-32.422	22.684	-22.896
21	37.457	-15.8393	7.4333	14.734	0.4803	13.965	0.0067	1.357	-0.7835	-0.5007	-0.2463	0.0867	0.0601	0.4203	0.2397	0.4579	-0.0013	0.052	0.2728	0.04	0.1127	-33.104	15.516	-33.639
22	13.0657	-6.7342	-0.6629	10.7742	0.1646	4.2839	0.3935	1.3946	-0.6228	-0.7678	-0.3054	0.4796	0.1951	-0.2205	-0.0882	0.2457	0.0363	-0.058	0.2236	-0.0105	0.1062	-37.86	14.673	-29.772
23	13.0866	-8.4763	3.6318	8.0245	-1.8778	6.0727	0.1951	0.8852	-0.9502	-0.16	-0.4097	0.839	0.6823	0.4651	0.2146	0.7201	0.4508	0.1136	0.5913	-0.0588	0.5323	-13.457	-4.251	-25.415
24	2.9041	-3.6382	4.7851	10.6929	-7.6947	11.4288	0.2962	0.0855	-0.2468	-0.6631	-0.4793	-0.1854	0.6201	0.2233	0.1831	0.2104	0.1327	0.0349	0.1939	0.022	0.2737	-18.887	-0.912	-16.95
25	18.0764	-8.1111	1.2576	11.6655	-3.2235	5.9731	0.4504	0.3089	-0.9882	-0.9137	0.0695	0.4454	0.2674	-0.1041	-0.5199	0.1928	-0.0104	-0.0843	0.0596	0.0249	0.1526	-37.133	10.548	-26.673
26	6.6388	-3.929	-2.1442	5.9105	-0.2306	4.3481	-0.0446	0.2026	-0.1693	-0.1531	-0.1128	0.2318	-0.0161	-0.1302	0.1574	0.1737	0.0605	-0.0122	0.1349	0.0652	0.0693	-40.758	26.048	-30.351
27	17.8067	-10.275	3.7236	11.5087	-3.4167	3.5015	-0.1094	0.5264	0.3894	0.0649	-0.282	-0.7923	-0.0897	0.4243	0.3913	0.1717	0.0064	0.0092	0.1307	0.0709	0.1109	-29.712	23.657	-25.638
28	9.606	-6.3284	0.979	12.0099	-2.1999	4.8117	-0.0599	0.0386	-0.3168	-0.2952	-0.4681	-0.4669	0.1958	0.5245	0.5281	0.1112	0.1316	0.0228	0.2548	0.1381	0.231	-13.815	4.905	-16.253
29	21.2155	-21.6561	17.6706	35.2993	-17.2859	25.4876	-0.5495	-0.5146	0.965	0.7549	-0.2903	-0.8249	-0.975	0.2476	0.8398	0.1482	-0.0771	-0.0545	0.4519	0.0682	0.3872	-9.528	14.338	-8.046
30	14.6661	-9.5929	5.4711	15.2647	-4.0394	4.0132	-0.4062	-0.7536	0.4903	0.6767	0.0307	-1.0704	-0.1397	0.1763	0.3755	0.1896	0.0466	-0.0283	0.4004	0.1147	0.2629	-13.681	11.816	-6.812
31	23.1156	-3.8828	7.6566	17.2414	2.8927	10.8326	0.1563	-0.2829	0.3331	0.5995	0.0905	-0.6577	0.0537	0.1173	-0.2468	0.357	0.0376	-0.01	0.1093	-0.0229	0.1565	-35.18	32.067	-13.084
32	15.883	-8.0029	-1.5193	14.0997	-1.7219	6.3598	0.0401	-0.0484	0.0321	0.8524	0.0094	-0.0126	-0.0817	-0.0126	-0.0494	0.2455	0.0171	-0.0162	0.097	0.0245	0.0091	-36.321	20.046	-15.019
33	9.91	-5.4584	0.5027	4.9714	-1.7103	5.5584	-0.4783	-1.234	-0.4486	0.2368	0.1887	-0.4104	-0.1357	0.27	0.2897	0.1418	0.0987	-0.0447	0.4349	0.1865	0.3028	-14.548	6.878	-5.988
34	19.7797	22.8822	-9.3374	38.6672	-6.6709	6.1969	0.2691	-0.4172	-0.1309	0.7609	-0.2675	-0.9985	0.1348	0.8216	-0.0016	0.2519	0.2378	-0.1086	0.8423	0.1724	0.6131	1.05	2.783	-11.425
35	51.5533	-20.3443	28.4978	11.7121	-13.6607	21.4857	-0.0853	0.7205	0.2578	-0.2674	-0.086	-0.39	-0.3007	0.9883	0.1713	0.2286	-0.0241	0.0076	0.3676	0.1264	0.4355	-8.465	12.296	-18.909
36	16.8964	-6.2961	0.1921	9.8044	-3.1848	2.3391	0.1968	0.3642	-0.0478	-0.5804	-0.5637	-0.8857	0.2901	0.8081	0.367	0.1694	0.1322	0.0705	0.4514	0.122	0.3741	-9.146	7.281	-17.958
37	14.6479	0.9961	1.1011	5.6437	-2.4515	4.5091	-0.1765	0.0099	0.0939	0.5679	-0.1829	-0.3034	-0.1319	0.6455	0.3594	0.2545	0.1012	-0.0934	0.2068	0.0073	0.0576	-25.807	7.525	6.464
38	36.5182	-2.7344	10.8905	8.3894	-2.6876	10.7396	0.0361	-1.2152	0.2409	0.8337	0.1181	1.2783	-0.7152	-0.6727	-0.1542	0.5444	0.1835	0.1532	0.2615	-0.0437	0.2805	-36.622	0.363	13.109
39	39.7294	-8.0363	-21.2217	7.4868	0.5606	20.1749	-1.3994	-1.1789	-2.2466	1.082	-0.2562	-0.4262	0.4021	1.3776	1.6556	0.6342	0.1483	-0.316	0.473	0.0977	0.6284	-21.383	-5.781	13.502
40	19.0346	-3.6441	6.3833	7.2382	-1.9877	8.1645	0.0305	0.0236	-0.742	0.1721	0.1657	0.4266	0.1641	0.069	-0.1962	0.3239	0.1021	0.0002	0.1465	0.0038	0.0451	-33.292	-2.244	7.279
41	74.9959	7.8478	28.4889	9.9464	0.7973	14.0661	0.2561	-0.408	0.3505	0.0854	-0.0413	1.0887	0.2104	-0.3751	-0.2148	0.4231	0.1047	-0.0201	0.5713	-0.0487	0.6395	-56.254	-0.534	0.666
42	26.137	19.6047	-9.662	16.7296	-8.0239	4.0451	-0.0659	0.8251	-0.3876	-0.1952	0.305	0.4032	0.2309	-0.5331	-0.2391	0.496	-0.1045	-0.1101	0.9251	-0.0254	0.6276	-57.708	4.04	-7.042
43	14.2507	7.3469	-13.8356	8.3985	-2.214	20.8541	-0.1331	0.2353	-0.6563	-0.4058	-0.025	-0.2575	-0.546	0.0721	0.1581	0.3007	0.0871	-0.0261	0.2196	-0.1308	0.3495	-46.054	5.381	-7.405
44	8.3471	-0.2014	3.4546	2.7491	-1.015	6.7543	0.1615	-0.0716	-0.3224	0.5863	-0.2166	-0.3653	0.0703	0.7748	0.055	0.3146	0.1146	-0.1093	0.2464	0.0351	0.0753	-23.74	-0.027	10.574
45	17.051	-6.0284	7.2351	4.6897	-3.8704	7.101	-0.1434	-0.405	0.2284	0.7961	-0.0476	-0.193	-0.1793	0.1239	0.191	0.4325	0.0265	-0.1174	0.1904	-0.017	0.0466	-29.335	9.384	12.493
46	14.014	0.4223	9.2867	15.9221	4.8976	7.5047	0.0228	1.7361	0.0074	-1.3255	0.0755	-0.4278	-0.3271	1.1646	-0.0984	0.3262	0.0975	0.0671	0.3585	-0.0539	0.1487	-42.131	10.043	-7.367
47	16.368	0.6936	4.4519	2.7817	0.7121	3.6531	0.2646	-0.039	-0.5325	-0.0493	-0.2956	0.6887	0.0596	-0.4375	0.031	0.1642	0.1076	0.0104	0.1834	-0.063	0.21	-52.736	10.772	-3.181
48	8.7075	-3.9204	-1.7336	22.9243	-4.9766	18.0065	0.0131	-0.2816	0.9137	0.4923	-0.0976	-0.0892	-0.8566	-0.0763	0.0845	0.1917	0.0181	0.062	0.1359	-0.012	0.1434	-41.398	22.183	3.032
49	31.5444	-6.2332	28.9177	16.6677	-3.8098	28.2737	-0.9109	1.3418	0.736	-1.2994	0.1689	0.9068	-1.2206	0.9146	0.742	0.5571	0.2208	0.0213	0.4429	0.1238	0.4594	-51.611	25.167	-8.954
50	15.6763	-7.319	4.7362	8.6562	-2.9777	7.0146	-0.0709	0.6352	0.5619	-0.3074	-0.1755	0.054	-0.5074	0.0963	0.2464	0.2822	0.1274	0.0304	0.2069	0.0475	0.0678	-44.027	20.827	-6.038
51	60.8762	-13.9554	18.4882	13.7853	0.0176	9.2953	-0.5407	-0.2327	0.5819	0.6553	-0.0262	-0.1499	-0.2756	0.1604	0.567	0.5057	-0.0978	-0.0977	0.3896	0.004	0.4091	-19.226	19.508	6.285
52	19.8218	-3.3565	-1.7022	11.8329	2.9439	7.5364	0.0881	-0.4004	-0.1318	0.4562	0.0191	-0.7365	0.0484	0.9203	-0.1073	0.2844	0.0257	-0.067	0.3127	0.0547	0.1356	-21.408	9.677	1.02
53	15.5039	0.3093	8.4662	4.9554	0.0679	7.6487	0.387	0.6258	0.0839	-0.4903	-0.3218	0.178	-0.0755	0.1384	-0.0652	0.2702	0.19	0.0104	0.2001	0.0225	0.0149	-44.739	17.988	-9.745
54	12.1613	-2.7556	5.8343	3.8644	-0.8474	7.0163	0.094	0.0175	0.0161	0.0885	-0.3271	0.9301	-0.4337	-0.4412	0.2331	0.1569	0.1126	0.0484	0.1431	-0.0767	0.2798	-54.735	16.797	-0.572

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 6
2	X-RAY DIFFRACTION	2	A	7 - 35
3	X-RAY DIFFRACTION	3	A	36 - 40
4	X-RAY DIFFRACTION	4	A	41 - 46
5	X-RAY DIFFRACTION	5	A	47 - 54
6	X-RAY DIFFRACTION	6	A	55 - 60
7	X-RAY DIFFRACTION	7	A	61 - 66
8	X-RAY DIFFRACTION	8	A	67 - 81
9	X-RAY DIFFRACTION	9	A	82 - 95
10	X-RAY DIFFRACTION	10	B	2 - 8
11	X-RAY DIFFRACTION	11	B	9 - 22
12	X-RAY DIFFRACTION	12	B	23 - 36
13	X-RAY DIFFRACTION	13	B	37 - 44
14	X-RAY DIFFRACTION	14	B	45 - 51
15	X-RAY DIFFRACTION	15	B	52 - 60
16	X-RAY DIFFRACTION	16	B	61 - 69
17	X-RAY DIFFRACTION	17	B	70 - 78
18	X-RAY DIFFRACTION	18	B	79 - 95
19	X-RAY DIFFRACTION	19	C	2 - 8
20	X-RAY DIFFRACTION	20	C	9 - 24
21	X-RAY DIFFRACTION	21	C	25 - 34
22	X-RAY DIFFRACTION	22	C	35 - 44
23	X-RAY DIFFRACTION	23	C	45 - 54
24	X-RAY DIFFRACTION	24	C	55 - 62
25	X-RAY DIFFRACTION	25	C	63 - 69
26	X-RAY DIFFRACTION	26	C	70 - 83
27	X-RAY DIFFRACTION	27	C	84 - 95
28	X-RAY DIFFRACTION	28	D	2 - 25
29	X-RAY DIFFRACTION	29	D	26 - 33
30	X-RAY DIFFRACTION	30	D	34 - 46
31	X-RAY DIFFRACTION	31	D	47 - 54
32	X-RAY DIFFRACTION	32	D	55 - 61
33	X-RAY DIFFRACTION	33	D	62 - 73
34	X-RAY DIFFRACTION	34	D	74 - 79
35	X-RAY DIFFRACTION	35	D	80 - 85
36	X-RAY DIFFRACTION	36	D	86 - 95
37	X-RAY DIFFRACTION	37	E	2 - 24
38	X-RAY DIFFRACTION	38	E	25 - 30
39	X-RAY DIFFRACTION	39	E	31 - 36
40	X-RAY DIFFRACTION	40	E	37 - 45
41	X-RAY DIFFRACTION	41	E	46 - 51
42	X-RAY DIFFRACTION	42	E	52 - 56
43	X-RAY DIFFRACTION	43	E	57 - 61
44	X-RAY DIFFRACTION	44	E	62 - 81
45	X-RAY DIFFRACTION	45	E	82 - 95
46	X-RAY DIFFRACTION	46	F	2 - 6
47	X-RAY DIFFRACTION	47	F	7 - 22
48	X-RAY DIFFRACTION	48	F	23 - 29
49	X-RAY DIFFRACTION	49	F	30 - 35
50	X-RAY DIFFRACTION	50	F	36 - 45
51	X-RAY DIFFRACTION	51	F	46 - 53
52	X-RAY DIFFRACTION	52	F	54 - 61
53	X-RAY DIFFRACTION	53	F	62 - 72
54	X-RAY DIFFRACTION	54	F	73 - 95

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