PDB-2wnt: Crystal Structure of the Human Ribosomal protein S6 kinase

ID or keywords:

Entry

Database: PDB / ID: 2wnt

Title

Crystal Structure of the Human Ribosomal protein S6 kinase

Components

RIBOSOMAL PROTEIN S6 KINASE

Keywords

TRANSFERASE / ATP-BINDING / POLYMORPHISM / METAL-BINDING / HUMAN / KINASE / RIBOSOMAL / MAGNESIUM / SERINE/THREONINE-PROTEIN KINASE / PHOSPHOPROTEIN / NUCLEOTIDE-BINDING

Function / homology

Function and homology information

regulation of translation in response to stress / CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling / ribosomal protein S6 kinase activity / hepatocyte proliferation / CREB phosphorylation / positive regulation of hepatic stellate cell activation / TORC1 signaling / Gastrin-CREB signalling pathway via PKC and MAPK / RSK activation / negative regulation of TOR signaling ...
Similarity search - Function

Biological species

HOMO SAPIENS (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.4 Å

Authors

Muniz, J.R.C. / Elkins, J.M. / Wang, J. / Ugochukwu, E. / Salah, E. / King, O. / Picaud, S. / von Delft, F. / Bountra, C. / Arrowsmith, C.H. ...

Citation

Journal: To be Published
Title: Crystal Structure of the Human Ribosomal Protein S6 Kinase
Authors: Muniz, J.R.C. / Elkins, J.M. / Wang, J. / Ugochukwu, E. / Salah, E. / King, O. / Picaud, S. / von Delft, F. / Bountra, C. / Arrowsmith, C.H. / Weigelt, J. / Edwards, A. / Knapp, S.

History

Deposition	Jul 20, 2009	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 25, 2009	Provider: repository / Type: Initial release
Revision 1.1	May 8, 2011	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 1.3	Jan 24, 2018	Group: Database references / Structure summary / Category: audit_author / citation_author / Item: _audit_author.name / _citation_author.name
Revision 1.4	Nov 20, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_entry_details / pdbx_modification_feature / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2wnt.cif.gz	244.2 KB	Display	PDBx/mmCIF format
PDB format	pdb2wnt.ent.gz	197.5 KB	Display	PDB format
PDBx/mmJSON format	2wnt.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	2wnt_validation.pdf.gz	445.8 KB	Display	wwPDB validaton report
Full document	2wnt_full_validation.pdf.gz	453.6 KB	Display
Data in XML	2wnt_validation.xml.gz	28.2 KB	Display
Data in CIF	2wnt_validation.cif.gz	37.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wn/2wnt ftp://data.pdbj.org/pub/pdb/validation_reports/wn/2wnt	HTTPS FTP

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Related structure data

Similar structure data	1ovt-d 3rny-d 1h76-d 1fck-d 6gxk-d 1jw1-d 2bjj-d 1o12-d 1b1x-d 1f9b-d 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	#196 - Apr 2016 Lead Poisoning similarity (5) #152 - Aug 2012 cAMP-dependent Protein Kinase similarity (3) #88 - Apr 2007 Clathrin similarity (1) #183 - Mar 2015 Phototropin similarity (3) #43 - Jul 2003 Src Tyrosine Kinase similarity (1) #60 - Dec 2004 Ubiquitin similarity (1)

Deposited unit

A: RIBOSOMAL PROTEIN S6 KINASE

B: RIBOSOMAL PROTEIN S6 KINASE

hetero molecules

74.6 kDa, 2 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)	39.660, 142.910, 60.960
Angle α, β, γ (deg.)	90.00, 94.90, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:
NCS ensembles :
NCS oper: (Code: given
Matrix: (-0.999874, -0.011587, 0.010804), (0.009491, -0.984138, -0.17715), (0.012686, -0.177025, 0.984125)
Vector: 20.3565, 1.03814, -0.69162)

#1: Protein	RIBOSOMAL PROTEIN S6 KINASE / 90 KDA RIBOSOMAL PROTEIN S6 KINASE 1 / P90-RSK 1 / PP90RSK1 / P90S6K / RIBOSOMAL S6 KINASE 1 / MAP ...90 KDA RIBOSOMAL PROTEIN S6 KINASE 1 / P90-RSK 1 / PP90RSK1 / P90S6K / RIBOSOMAL S6 KINASE 1 / MAP KINASE-ACTIVATED PROTEIN KINASE 1A / S6K-ALPHA 1 / RSK-1 / MAPKAPK1A Mass: 37157.270 Da / Num. of mol.: 2 / Fragment: RESIDUES 413-719 / Source method: obtained synthetically / Details: PKINASE C FROM 341-385 AND PKINASE FROM 418-675 / Source: (synth.) HOMO SAPIENS (human) References: UniProt: Q15418, non-specific serine/threonine protein kinase
#2: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#3: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#4: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 237 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	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: 2.32 Å³/Da / Density % sol: 47.08 % Description: DATA COLLECTED UP TO 2.3, BUT CUTTED IN 2.4 DURING REFINEMENT.
Crystal grow	Details: 20% PEG 3350, 0.20M NA(FORM)

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.97117
Detector	Type: MARRESEARCH / Detector: CCD / Date: Jun 5, 2009
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97117 Å / Relative weight: 1
Reflection	Resolution: 2.3→39.52 Å / Num. obs: 29999 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 3.5 % / R_merge(I) obs: 0.05 / Net I/σ(I): 7.4
Reflection shell	Resolution: 2.3→2.42 Å / Redundancy: 3.5 % / R_merge(I) obs: 1.05 / Mean I/σ(I) obs: 2.1 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
MOSFLM		data reduction
SCALEPACK		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.4→39.515 Å / SU ML: 0.22 / σ(F): 1.37 / Phase error: 26.11 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2402	1756	6.7 %
R_work	0.1893	-	-
obs	0.1927	26392	99.89 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 67.792 Å² / k_sol: 0.343 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-7.6603 Å²	0 Å²	-1.342 Å²
2-	-	-4.5879 Å²	-0 Å²
3-	-	-	12.2482 Å²

Refinement step

Cycle: LAST / Resolution: 2.4→39.515 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4290	0	18	237	4545

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	4482
X-RAY DIFFRACTION	f_angle_d	0.9	6093
X-RAY DIFFRACTION	f_dihedral_angle_d	14.711	1596
X-RAY DIFFRACTION	f_chiral_restr	0.06	698
X-RAY DIFFRACTION	f_plane_restr	0.003	787

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	63	X-RAY DIFFRACTION	POSITIONAL
1	2	B	63	X-RAY DIFFRACTION	POSITIONAL	0.026
2	1	A	111	X-RAY DIFFRACTION	POSITIONAL
2	2	B	111	X-RAY DIFFRACTION	POSITIONAL	0.02
3	1	A	32	X-RAY DIFFRACTION	POSITIONAL
3	2	B	32	X-RAY DIFFRACTION	POSITIONAL	0.033
4	1	A	161	X-RAY DIFFRACTION	POSITIONAL
4	2	B	161	X-RAY DIFFRACTION	POSITIONAL	0.027
5	1	A	136	X-RAY DIFFRACTION	POSITIONAL
5	2	B	136	X-RAY DIFFRACTION	POSITIONAL	0.033
6	1	A	15	X-RAY DIFFRACTION	POSITIONAL
6	2	B	15	X-RAY DIFFRACTION	POSITIONAL	0.068
7	1	A	132	X-RAY DIFFRACTION	POSITIONAL
7	2	B	132	X-RAY DIFFRACTION	POSITIONAL	0.029
8	1	A	279	X-RAY DIFFRACTION	POSITIONAL
8	2	B	279	X-RAY DIFFRACTION	POSITIONAL	0.033
9	1	A	45	X-RAY DIFFRACTION	POSITIONAL
9	2	B	45	X-RAY DIFFRACTION	POSITIONAL	0.028
10	1	A	68	X-RAY DIFFRACTION	POSITIONAL
10	2	B	68	X-RAY DIFFRACTION	POSITIONAL	0.03
11	1	A	247	X-RAY DIFFRACTION	POSITIONAL
11	2	B	247	X-RAY DIFFRACTION	POSITIONAL	0.038
12	1	A	92	X-RAY DIFFRACTION	POSITIONAL
12	2	B	92	X-RAY DIFFRACTION	POSITIONAL	0.039
13	1	A	15	X-RAY DIFFRACTION	POSITIONAL
13	2	B	15	X-RAY DIFFRACTION	POSITIONAL	0.048
14	1	A	45	X-RAY DIFFRACTION	POSITIONAL
14	2	B	45	X-RAY DIFFRACTION	POSITIONAL	0.056
15	1	A	310	X-RAY DIFFRACTION	POSITIONAL
15	2	B	310	X-RAY DIFFRACTION	POSITIONAL	0.033
16	1	A	24	X-RAY DIFFRACTION	POSITIONAL
16	2	B	24	X-RAY DIFFRACTION	POSITIONAL	0.037
17	1	A	122	X-RAY DIFFRACTION	POSITIONAL
17	2	B	122	X-RAY DIFFRACTION	POSITIONAL	0.038

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 (%)
2.4-2.4649	0.2934	131	0.2585	1916	X-RAY DIFFRACTION	100
2.4649-2.5374	0.2815	139	0.2453	1864	X-RAY DIFFRACTION	100
2.5374-2.6193	0.3174	147	0.2316	1874	X-RAY DIFFRACTION	100
2.6193-2.7129	0.246	119	0.2116	1894	X-RAY DIFFRACTION	100
2.7129-2.8215	0.2687	138	0.2029	1910	X-RAY DIFFRACTION	100
2.8215-2.9499	0.2754	129	0.1967	1869	X-RAY DIFFRACTION	100
2.9499-3.1054	0.2522	137	0.1919	1907	X-RAY DIFFRACTION	100
3.1054-3.2998	0.2388	142	0.1786	1906	X-RAY DIFFRACTION	100
3.2998-3.5545	0.213	134	0.1654	1878	X-RAY DIFFRACTION	100
3.5545-3.9119	0.2004	141	0.1553	1886	X-RAY DIFFRACTION	100
3.9119-4.4773	0.201	124	0.1523	1911	X-RAY DIFFRACTION	100
4.4773-5.6383	0.2086	139	0.1695	1913	X-RAY DIFFRACTION	100
5.6383-39.5204	0.2575	136	0.2054	1908	X-RAY DIFFRACTION	99

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	5.6267	3.4683	0.1012	6.0663	-0.0133	4.1165	0.6889	-0.5768	0.427	-0.0349	-1.0333	0.8099	-0.1907	0.6211	0.3926	0.5354	0.1391	-0.1025	0.9771	-0.202	0.8994	7.7601	21.9739	44.7778
2	2.2461	2.453	-0.4733	-0.5266	0.063	1.7373	-0.541	0.4101	-1.0891	0.4361	0.184	-0.6991	-0.7214	-0.362	0.2661	0.7864	0.2689	-0.6165	0.7882	-0.583	2.1552	-3.2338	19.5182	37.195
3	3.7865	2.1716	2.7872	5.1049	1.5555	4.289	0.4906	0.1108	1.6716	0.789	-1.2426	0.4952	0.5068	0.4199	0.3506	0.4091	-0.0115	-0.1387	0.575	-0.0782	0.6926	12.3058	18.6247	43.2822
4	-5.5072	1.3729	2.1143	8.64	-0.3475	-1.7471	0.0846	1.7401	-0.0514	0.3948	-0.7765	1.3156	0.6094	-0.1937	0.7421	0.2556	-0.3879	0.2483	0.8369	-0.2724	0.9187	-2.6706	10.7819	38.2444
5	0.6473	0.1807	-0.5474	1.8069	4.0401	3.0567	-0.201	-0.1104	-0.2532	0.4412	-0.2957	0.1009	1.0213	0.2579	0.4283	0.3053	0.0513	-0.0123	0.1455	0.1167	0.471	8.8131	7.9587	30.1822
6	1.4028	0.3933	-0.0272	-0.999	0.4058	-0.3239	0.284	-0.5435	-0.3916	0.7135	-0.9459	-0.0289	0.292	-0.0446	0.2214	1.9737	-1.3433	0.4105	1.5492	0.2007	1.2387	-1.1894	8.4255	44.8477
7	1.5632	2.017	-1.2037	1.673	-1.4785	2.7906	0.2622	-0.386	0.3413	0.1091	0.0128	0.5195	0.0134	-0.1445	-0.2022	0.2101	-0.024	0.0222	0.2965	-0.0505	0.4261	9.7774	23.7273	31.0593
8	3.0949	6.3941	-4.2139	8.7461	4.7978	7.0534	0.1679	-0.4734	-0.1507	0.6646	-0.6464	0.4478	0.2588	0.8014	0.0476	0.3083	-0.1598	-0.0728	0.4607	-0.1337	0.5329	13.7797	35.2528	23.5091
9	0.4831	-1.2405	-0.3107	1.9282	0.2477	1.0308	-0.0724	0.2511	0.3221	0.146	0.2264	-0.704	-0.0359	0.1243	-0.0914	0.1063	0.0188	0.0019	0.163	0.0304	0.3228	14.8316	24.5038	14.6347
10	2.1278	-2.5018	-0.9508	2.2341	0.8612	2.3533	-0.0922	-0.1994	-0.0886	-0.0355	-0.0743	0.1898	-0.0794	0.0128	0.1467	0.2065	0.0016	0.0598	0.1739	0.0259	0.5618	9.2797	17.4321	22.9589
11	6.6579	-7.0584	-2.6555	7.779	2.4835	8.9045	-0.753	-1.2885	-2.2786	0.7217	0.1937	2.4099	1.035	0.4891	1.0591	0.2179	-0.0381	0.3194	0.1854	0.0324	0.9975	0.2999	8.973	24.9117
12	4.5406	-1.592	-0.9788	2.7278	0.1291	0.0716	-0.0046	0.3134	-1.4089	2.1602	-0.6514	1.016	-0.1827	-0.0343	0.4911	0.5298	-0.0956	0.1422	0.2513	0.0649	1.1478	1.377	-4.5573	20.4932
13	4.5526	3.9561	2.411	-5.5273	-2.7263	2.5819	0.3744	-0.2652	1.2809	-0.9473	0.4906	2.7451	0.2433	-0.9228	-1.0874	0.455	0.0385	0.0812	0.2557	0.2314	1.0657	4.9976	-3.1956	11.6888
14	3.1274	-1.4075	0.4589	-0.4334	0.6709	1.513	0.0803	0.2125	-0.4338	0.2829	0.0118	0.4728	0.0856	-0.1678	-0.0848	0.0689	-0.0036	0.0091	0.1859	0.0012	0.7414	-1.5343	22.9664	13.9319
15	1.6994	-1.735	-0.6864	1.3448	-0.1504	1.5647	0.1362	0.2583	0.0263	0.0464	-0.4556	0.0059	-0.1618	0.0168	0.1869	0.131	-0.0013	-0.0128	0.241	-0.0204	0.6438	-11.4014	27.1608	10.6425
16	2.0014	-1.7128	-4.5621	4.5348	-6.4465	1.9982	0.8857	0.3012	1.0548	0.1429	0.3946	0.1621	-1.0061	-0.855	-0.6584	0.1721	0.0443	-0.1517	0.2644	0.0823	0.5826	-0.1968	33.7138	2.64
17	2.7148	-6.0059	0.8523	4.0436	-1.502	6.1926	0.1479	-0.3563	0.0021	0.5792	-0.3362	-0.9498	-0.6566	-1.0517	0.2517	0.1462	0.0344	-0.0205	0.2793	0.1178	0.5762	5.22	37.4702	4.2059
18	3.0397	-2.44	-0.9769	3.2261	0.3108	1.3173	0.1948	0.3488	-0.493	-0.2183	-0.3228	0.2609	0.1463	-0.0034	0.1521	0.0966	0.0297	-0.0402	0.1056	0.0353	0.3603	8.9765	22.0346	5.0883
19	9.121	3.9533	3.4955	4.4765	-7.6081	7.5031	0.4853	0.0552	0.1585	0.7897	-0.6438	0.1943	-1.1126	0.7981	0.3887	0.1429	-0.0341	-0.0704	0.2841	0.1852	0.9078	8.4694	38.1978	14.2037
20	2.0901	-1.279	-0.6966	1.511	0.5224	0.6331	0.2196	-0.2969	0.5662	-0.1466	-0.2666	-0.119	-0.0969	-0.0102	-0.0799	0.207	0.0032	0.0283	0.2647	-0.0525	0.648	-3.8446	29.8291	21.2728
21	0.8689	1.2418	1.1867	3.9285	-5.8643	4.5203	-0.3613	-0.5269	-0.1165	1.1856	0.6838	-0.2933	-0.3717	-0.2874	-0.1699	0.6156	0.2058	-0.0131	0.5075	0.1017	0.6981	14.0533	-28.3102	40.2532
22	-4.9074	7.6884	1.9402	6.717	-8.6767	9.0136	-0.8822	1.0012	-1.5505	0.912	-1.041	-2.6667	-0.4365	-0.3194	1.5493	0.3783	0.1228	0.0182	0.5845	0.0718	1.4631	24.7848	-23.6167	34.0799
23	2.7144	0.2965	-1.7911	1.1918	0.4659	3.0122	-0.5012	0.2185	-0.6235	0.6606	0.1033	0.2071	0.0733	-0.7469	-0.2122	0.4315	0.1831	0.0558	0.485	0.186	0.2805	9.3262	-25.2846	39.7043
24	6.7917	-5.415	3.7458	1.9124	-3.1726	7.8836	-0.7429	-0.4603	-1.648	-0.1696	0.4237	0.1228	-1.1684	0.465	0.4641	0.7106	-0.2265	-0.3759	0.7161	0.0704	1.0729	24.7989	-14.3239	36.3805
25	3.8049	-0.8998	3.1468	3.8598	-2.0003	4.3793	-0.5787	-0.4004	0.4608	0.9022	0.3726	-0.198	-1.2401	-0.3262	0.2248	0.4619	0.1818	-0.026	0.2366	-0.0861	0.3959	10.8095	-12.5534	29.2227
26	2.8627	-1.7043	0.3965	6.9386	-0.479	2.1613	-0.059	-0.7203	0.7129	-0.1139	0.4694	0.4013	-0.118	-0.1089	0.1435	0.9942	0.1945	-0.5325	0.7341	-0.1107	0.7663	21.2384	-14.2159	42.6918
27	2.1091	-1.3622	-1.1532	5.4873	-1.6005	5.1834	-0.2002	-0.4985	-0.6074	0.2696	0.5873	0.3775	-0.0102	0.3766	-0.1119	0.1499	0.0282	0.0228	0.2276	0.1248	0.4049	11.0435	-27.7038	26.9064
28	3.2918	-1.0602	4.1891	1.8288	-3.103	7.4434	-0.866	-0.6883	-1.7728	-0.0152	-0.4073	-0.589	-0.1635	-1.1812	0.4658	0.3142	-0.0019	0.0447	0.3926	0.3019	0.969	7.507	-38.6854	17.9729
29	2.6112	-0.9128	0.8752	2.6122	0.6812	2.0192	0.0173	0.139	-0.7328	0.2649	0.1436	0.4946	0.2131	-0.0023	-0.1096	0.0893	0.0153	0.0019	0.1426	0.0168	0.3156	5.63	-26.3513	10.2886
30	2.6264	-2.6784	-0.6222	2.6089	-0.6402	1.5046	-0.2246	-0.2594	-0.0159	-0.1271	0.2748	-0.4232	0.0286	-0.0661	-0.0171	0.1676	0.0194	-0.1082	0.1648	0.006	0.4193	11.2642	-20.0698	20.0037
31	1.514	-0.597	1.2154	6.0747	-1.3219	2.9154	-1.3879	-1.0372	0.981	0.9269	0.4568	-1.8147	-0.7369	0.0238	0.7462	0.3466	0.0414	-0.4018	0.251	-0.178	0.8932	19.826	-11.92	23.5061
32	4.3502	-7.1616	0.6767	-1.542	2.3581	3.5529	-0.2972	0.1658	1.618	0.621	0.2373	-3.1008	-0.4787	-0.4304	-0.0598	0.5622	-0.0274	-0.4211	0.1876	-0.1473	1.0675	19.3194	2.2672	21.1738
33	4.5869	-4.2103	-0.0639	7.5084	-0.2374	9.3336	1.3771	-1.4105	0.0972	-1.7297	0.4883	-0.0006	0.9243	1.1535	-1.8389	0.6824	-0.181	-0.2949	0.3248	-0.0313	0.9936	14.0345	2.3601	12.8822
34	4.366	-1.6333	-1.6267	1.8991	-2.0563	1.4478	0.025	0.3332	0.1841	0.4715	-0.1234	-0.3671	-0.027	0.2894	0.1479	0.0906	0.001	-0.0871	0.1866	-0.0214	0.5529	22.1612	-24.9648	10.2859
35	0.7854	-1.7408	0.2857	1.1232	0.2395	1.6797	0.0043	0.5155	0.1071	-0.2313	-0.2376	-0.3875	-0.0387	-0.2462	0.1051	0.1004	-0.0038	-0.0128	0.1978	0.0184	0.5676	32.823	-27.5676	6.7409
36	3.9137	-1.3331	0.3663	3.2523	1.5088	1.1673	-0.227	0.349	-0.5627	0.0783	1.1209	-1.3387	0.4119	0.9011	-0.4763	0.3193	0.0741	-0.1248	0.3225	-0.0882	0.6608	21.2125	-32.0372	-1.9523
37	2.1117	-3.0547	-3.1089	8.8365	3.6167	5.5413	0.7367	-0.4783	1.4983	0.3928	-1.5532	0.9225	0.1762	-0.5294	0.5514	0.2333	-0.0196	0.0012	0.2731	-0.2815	0.8221	15.5804	-36.291	-1.1472
38	4.5177	-4.1335	-0.0323	4.8508	0.7932	1.8602	0.3487	0.6828	0.001	-0.2796	-0.2588	-0.636	-0.1556	0.008	-0.0897	0.0625	0.0427	-0.0032	0.1637	-0.0257	0.233	11.8446	-21.6161	1.5304
39	4.1752	-4.2573	-9.6054	1.821	7.4198	8.1473	-1.2251	1.1352	-0.9204	0.8385	-0.5681	-0.1105	0.5005	0.7129	0.8776	0.1375	-0.062	-0.1328	0.3359	-0.0705	0.9127	12.3304	-39.172	8.0897
40	4.1353	-1.7601	0.2914	2.2525	-1.624	1.3331	0.0469	-0.4203	0.3002	-0.1208	-0.1867	0.6105	0.0701	0.3811	0.1028	0.1856	0.0101	-0.0659	0.2637	0.1056	0.5503	24.7459	-32.0149	16.4944

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 418:425)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 426:431)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 432:447)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 448:456)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 457:479)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 480:485)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 486:502)
8	X-RAY DIFFRACTION	8	(CHAIN A AND RESID 503:505)
9	X-RAY DIFFRACTION	9	(CHAIN A AND RESID 506:522)
10	X-RAY DIFFRACTION	10	(CHAIN A AND RESID 523:557)
11	X-RAY DIFFRACTION	11	(CHAIN A AND RESID 558:563)
12	X-RAY DIFFRACTION	12	(CHAIN A AND RESID 564:573)
13	X-RAY DIFFRACTION	13	(CHAIN A AND RESID 574:577)
14	X-RAY DIFFRACTION	14	(CHAIN A AND RESID 587:621)
15	X-RAY DIFFRACTION	15	(CHAIN A AND RESID 622:634)
16	X-RAY DIFFRACTION	16	(CHAIN A AND RESID 635:637)
17	X-RAY DIFFRACTION	17	(CHAIN A AND RESID 638:643)
18	X-RAY DIFFRACTION	18	(CHAIN A AND RESID 644:685)
19	X-RAY DIFFRACTION	19	(CHAIN A AND RESID 686:688)
20	X-RAY DIFFRACTION	20	(CHAIN A AND RESID 689:707)
21	X-RAY DIFFRACTION	21	(CHAIN B AND RESID 418:425)
22	X-RAY DIFFRACTION	22	(CHAIN B AND RESID 426:431)
23	X-RAY DIFFRACTION	23	(CHAIN B AND RESID 432:447)
24	X-RAY DIFFRACTION	24	(CHAIN B AND RESID 448:456)
25	X-RAY DIFFRACTION	25	(CHAIN B AND RESID 457:479)
26	X-RAY DIFFRACTION	26	(CHAIN B AND RESID 480:485)
27	X-RAY DIFFRACTION	27	(CHAIN B AND RESID 486:502)
28	X-RAY DIFFRACTION	28	(CHAIN B AND RESID 503:505)
29	X-RAY DIFFRACTION	29	(CHAIN B AND RESID 506:522)
30	X-RAY DIFFRACTION	30	(CHAIN B AND RESID 523:557)
31	X-RAY DIFFRACTION	31	(CHAIN B AND RESID 558:563)
32	X-RAY DIFFRACTION	32	(CHAIN B AND RESID 564:573)
33	X-RAY DIFFRACTION	33	(CHAIN B AND RESID 574:576)
34	X-RAY DIFFRACTION	34	(CHAIN B AND RESID 587:621)
35	X-RAY DIFFRACTION	35	(CHAIN B AND RESID 622:634)
36	X-RAY DIFFRACTION	36	(CHAIN B AND RESID 635:637)
37	X-RAY DIFFRACTION	37	(CHAIN B AND RESID 638:643)
38	X-RAY DIFFRACTION	38	(CHAIN B AND RESID 644:685)
39	X-RAY DIFFRACTION	39	(CHAIN B AND RESID 686:688)
40	X-RAY DIFFRACTION	40	(CHAIN B AND RESID 689:707)

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