PDB-8gi4: Crystal structure of human LIMK2 PDZ domain

ID or keywords:

Entry

Database: PDB / ID: 8gi4

Title

Crystal structure of human LIMK2 PDZ domain

Components

LIM domain kinase 2

Keywords

SIGNALING PROTEIN / PDZ domain / protein kinase / autoregulation / cofilin

Function / homology

Function and homology information

cornea development in camera-type eye / establishment of vesicle localization / head development / astral microtubule organization / negative regulation of cilium assembly / cis-Golgi network / RHO GTPases Activate ROCKs / Sema4D induced cell migration and growth-cone collapse / phosphorylation / EPHB-mediated forward signaling ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.06 Å

Authors

Casanova Sepulveda, G. / Boggon, T.J.

Funding support

United States, 3items

Organization	Grant number	Country
American Heart Association	835293	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM102262	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM138411	United States

Citation

Journal: Nat Commun / Year: 2023
Title: Autoregulation of the LIM kinases by their PDZ domain.
Authors: Casanova-Sepulveda, G. / Sexton, J.A. / Turk, B.E. / Boggon, T.J.

History

Deposition	Mar 13, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 6, 2023	Provider: repository / Type: Initial release
Revision 1.1	Dec 27, 2023	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.pdbx_database_id_DOI / _citation_author.identifier_ORCID
Revision 1.2	May 1, 2024	Group: Database references / Category: citation Item: _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8gi4.cif.gz	317.7 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	8gi4_validation.pdf.gz	457.8 KB	Display	wwPDB validaton report
Full document	8gi4_full_validation.pdf.gz	458.7 KB	Display
Data in XML	8gi4_validation.xml.gz	26.1 KB	Display
Data in CIF	8gi4_validation.cif.gz	38.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gi/8gi4 ftp://data.pdbj.org/pub/pdb/validation_reports/gi/8gi4	HTTPS FTP

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Related structure data

Similar structure data	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	#126 - Jun 2010 Epidermal Growth Factor similarity (1) #148 - Apr 2012 Ras Protein similarity (1) #245 - May 2020 Spliceosomes similarity (1) #195 - Mar 2016 RAF Protein Kinases similarity (1) #43 - Jul 2003 Src Tyrosine Kinase similarity (1) #60 - Dec 2004 Ubiquitin similarity (1)

Deposited unit

A: LIM domain kinase 2

B: LIM domain kinase 2

C: LIM domain kinase 2

D: LIM domain kinase 2

E: LIM domain kinase 2

F: LIM domain kinase 2

G: LIM domain kinase 2

H: LIM domain kinase 2

110 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: LIM domain kinase 2

defined by author
13.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: LIM domain kinase 2

defined by author
13.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: LIM domain kinase 2

defined by author
13.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: LIM domain kinase 2

defined by author
13.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: LIM domain kinase 2

defined by author
13.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: LIM domain kinase 2

defined by author
13.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: LIM domain kinase 2

defined by author
13.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: LIM domain kinase 2

defined by author
13.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	80.950, 83.028, 83.080
Angle α, β, γ (deg.)	90.00, 96.58, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	LIM domain kinase 2 / LIMK-2 Mass: 13729.308 Da / Num. of mol.: 8 / Fragment: PDZ domain (UNP residues 130-250) / Mutation: C173S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: LIMK2 / Plasmid: pET / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: P53671, non-specific serine/threonine protein kinase
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 229 / Source method: isolated from a natural source / Formula: H₂O

#1: Protein

LIM domain kinase 2 / LIMK-2

Mass: 13729.308 Da / Num. of mol.: 8 / Fragment: PDZ domain (UNP residues 130-250) / Mutation: C173S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: LIMK2 / Plasmid: pET / Production host:

Escherichia coli BL21(DE3) (bacteria)
References: UniProt: P53671, non-specific serine/threonine protein kinase

#2: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 229 / 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: 2.57 Å³/Da / Density % sol: 52.2 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 0.1 M HEPES, pH 7.5, 10% 2-propanol, 20% PEG4000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.9792 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Oct 5, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 2.05→83.13 Å / Num. obs: 68051 / % possible obs: 98.3 % / Redundancy: 19.5 % / CC_1/2: 0.996 / R_pim(I) all: 0.033 / R_rim(I) all: 0.146 / Net I/σ(I): 23.1 / Num. measured all: 1329519
Reflection shell	Resolution: 2.05→2.16 Å / % possible obs: 88.5 % / Redundancy: 14.4 % / Num. measured all: 127846 / Num. unique obs: 8868 / CC_1/2: 0.517 / R_pim(I) all: 0.44 / R_rim(I) all: 1.706 / Net I/σ(I) obs: 1.9

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Processing

Software

Name	Version	Classification
PHENIX	v2.8.3	refinement
SCALA		data scaling
PHASER	v2.8.3	phasing
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.06→80.42 Å / SU ML: 0.29 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 29.8 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2338	3197	4.73 %
R_work	0.209	-	-
obs	0.2102	67544	99.8 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.06→80.42 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5822	0	0	229	6051

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	5950
X-RAY DIFFRACTION	f_angle_d	0.45	8102
X-RAY DIFFRACTION	f_dihedral_angle_d	13.534	2250
X-RAY DIFFRACTION	f_chiral_restr	0.044	978
X-RAY DIFFRACTION	f_plane_restr	0.003	1070

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 (%)
2.06-2.09	0.3593	130	0.3728	2682	X-RAY DIFFRACTION	96
2.09-2.12	0.3826	110	0.3532	2826	X-RAY DIFFRACTION	100
2.12-2.16	0.3494	115	0.3379	2778	X-RAY DIFFRACTION	100
2.16-2.2	0.3157	131	0.2958	2817	X-RAY DIFFRACTION	100
2.2-2.24	0.3535	116	0.2809	2814	X-RAY DIFFRACTION	100
2.24-2.28	0.3413	127	0.2858	2779	X-RAY DIFFRACTION	100
2.28-2.32	0.2761	144	0.2652	2805	X-RAY DIFFRACTION	100
2.32-2.38	0.2788	131	0.2628	2812	X-RAY DIFFRACTION	100
2.38-2.43	0.2919	144	0.2528	2756	X-RAY DIFFRACTION	100
2.43-2.49	0.2923	150	0.2674	2768	X-RAY DIFFRACTION	100
2.49-2.56	0.2992	153	0.256	2775	X-RAY DIFFRACTION	100
2.56-2.63	0.2772	144	0.2576	2794	X-RAY DIFFRACTION	100
2.63-2.72	0.298	133	0.2662	2823	X-RAY DIFFRACTION	100
2.72-2.82	0.2777	164	0.2549	2758	X-RAY DIFFRACTION	100
2.82-2.93	0.3045	153	0.2477	2779	X-RAY DIFFRACTION	100
2.93-3.06	0.2795	157	0.2407	2799	X-RAY DIFFRACTION	100
3.06-3.22	0.2565	127	0.2246	2831	X-RAY DIFFRACTION	100
3.22-3.43	0.2714	127	0.2314	2806	X-RAY DIFFRACTION	100
3.43-3.69	0.2169	147	0.2012	2814	X-RAY DIFFRACTION	100
3.69-4.06	0.2001	139	0.173	2807	X-RAY DIFFRACTION	100
4.06-4.65	0.173	122	0.1475	2847	X-RAY DIFFRACTION	100
4.65-5.86	0.2227	133	0.1732	2843	X-RAY DIFFRACTION	100
5.86-80.42	0.1847	200	0.1754	2834	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	3.2426	3.0644	-2.1443	8.3563	-1.9335	5.1162	-0.3587	0.3888	-0.8005	-0.5669	-0.1672	-0.5662	0.5381	-0.1705	0.4527	0.6503	-0.0146	0.0466	0.377	0.0158	0.3564	-0.4386	9.502	-27.3352
2	6.8037	2.8497	-0.9453	8.4216	1.8243	4.3519	-0.0869	0.4712	-0.7007	-0.0891	0.0515	-0.6832	0.6295	0.4478	-0.0527	0.5357	0.023	0.1147	0.339	0.0188	0.4504	3.6231	5.6042	-23.8602
3	5.4534	5.9223	5.3681	7.0066	4.7333	7.0816	0.6914	-1.058	-0.7314	1.0877	-0.6098	-0.0161	0.9229	-0.8565	-0.0804	0.7289	-0.084	0.1079	0.4407	0.019	0.4143	-1.4711	8.2012	-14.0224
4	3.3503	5.6119	-1.9323	9.7447	-2.6928	10.2279	-0.1598	0.2964	-1.2482	-0.6315	-0.4667	-1.1589	0.5733	0.8081	0.6586	0.6664	-0.0081	0.0706	0.4778	0.0122	0.502	5.1718	12.3168	-26.846
5	1.9385	-0.5939	-2.0188	5.7628	3.0324	4.5951	-0.2485	-0.1265	-0.3508	0.3486	0.1151	0.0991	0.1578	0.0753	0.0215	0.569	-0.0057	0.0153	0.4169	-0.0126	0.4179	-31.1996	15.5553	-13.9695
6	3.2486	-0.5068	1.2723	2.3202	0.9677	2.2221	0.3194	0.2126	-0.4597	-1.2991	0.542	1.5464	0.7532	-1.067	-0.7324	0.9115	-0.0312	-0.0454	0.5691	0.0652	0.6685	-38.1684	18.4231	-30.4795
7	3.9444	-3.6653	2.4213	4.8373	-0.3598	4.0876	-0.136	-0.2255	-0.9215	-1.4128	0.9221	1.7656	2.3309	-1.3132	-0.8173	0.5667	-0.0864	0.0192	0.4655	0.0556	0.5002	-37.4334	11.7311	-21.9993
8	7.797	-6.887	3.6465	9.0165	-4.3839	8.5865	-0.8166	-1.4086	-0.3955	1.4874	0.9005	0.3503	-0.4241	-0.3977	0.0851	0.745	0.0734	0.0814	0.6282	0.0733	0.4919	-32.3693	9.7025	-10.728
9	7.141	6.5929	-5.4388	6.2591	-4.5251	8.9625	-0.9051	-0.68	1.8325	-1.1175	0.361	1.3841	-1.5644	-0.4936	0.3876	0.9085	0.0608	0.0297	0.3938	-0.0845	0.5781	-34.0114	21.77	-20.8605
10	9.8838	3.4437	0.655	7.349	5.0228	3.8456	0.6424	-0.6109	-0.1015	-0.1353	-0.0358	-0.6914	-0.8515	0.1197	-0.5932	0.6208	-0.0041	0.0105	0.3246	0.0055	0.4204	-29.6614	24.5903	-27.3063
11	8.0174	-4.3347	3.6299	5.7456	-5.4016	6.1446	0.4111	0.8412	-0.2518	-1.694	-0.2762	-1.3362	1.4229	1.967	-0.3411	0.8277	0.0447	0.016	0.4221	-0.1099	0.5995	-26.807	14.9267	-28.9979
12	6.5226	4.1474	5.5934	5.3449	5.3578	5.9867	0.8647	2.0761	2.9676	-2.0362	-0.5518	-2.4228	-1.1843	0.9826	-0.2185	0.7067	0.1319	0.1859	0.5791	-0.0142	1.0738	-18.7378	13.0835	-20.8676
13	5.7917	-3.8737	-3.6756	7.4686	1.1969	4.0807	-0.2362	-1.5986	0.3436	1.4009	0.1834	0.0451	-1.0695	-0.6151	0.1983	0.7736	0.1431	-0.0062	0.4377	-0.0176	0.4664	-32.6254	20.1408	-15.9844
14	3.671	-3.3365	5.6978	4.0551	-5.6626	9.6488	-0.8022	-1.0637	0.2416	1	0.7803	0.4101	-0.9396	-1.281	-0.0433	0.6736	0.0518	0.0162	0.4928	0.0787	0.5405	-38.0603	3.0309	-47.8496
15	4.1635	-3.6947	-1.8769	7.5209	0.1923	3.8412	-0.7648	-1.7902	1.1203	1.2877	0.4583	-0.6588	-0.6774	0.388	0.1477	0.641	0.0738	-0.1366	0.4697	-0.0724	0.4014	-26.216	-3.9929	-32.3935
16	8.3691	0.0526	3.7659	9.5232	4.3665	3.9409	0.9186	-0.3645	-1.126	0.5634	-0.764	1.704	2.0966	-1.5369	-0.3844	0.9971	-0.1041	0.0488	0.8901	0.2503	0.774	-44.4195	-14.7868	-38.6062
17	7.6827	2.2882	5.477	8.8887	2.8222	8.3423	-0.3224	-1.312	1.3304	1.1202	-0.1802	0.1033	-0.4611	-0.1586	0.3945	0.6641	0.1573	-0.0307	0.4098	-0.0044	0.5773	-32.6982	1.801	-35.029
18	9.0121	-0.2782	1.4611	2.5617	1.2616	7.8164	-0.549	0.4032	0.5467	0.7382	0.2721	-0.1632	-1.1225	-0.4663	0.2617	0.7478	0.1355	-0.069	0.388	-0.006	0.642	-35.2642	4.9469	-38.5326
19	7.1682	4.0489	-1.3046	8.117	0.5203	6.1622	0.1536	-0.2258	-0.5427	0.3499	0.226	-0.8355	0.5863	-0.1457	-0.283	0.5871	-0.0025	-0.0543	0.2663	0.0616	0.4343	-37.4018	-11.3739	-45.0735
20	5.1536	4.0426	5.0508	3.5435	3.5705	6.491	1.3205	-1.644	-1.5215	1.7325	-0.5901	-0.1895	1.5752	-1.4471	-0.6681	0.8353	-0.0395	-0.0309	0.5609	0.1451	0.4936	-33.7843	-14.0936	-35.8284
21	3.5241	-1.6625	3.5891	7.4803	3.3472	7.8299	-0.1614	0.3348	-2.0045	1.0162	-0.3645	-0.3611	3.7118	1.2699	-0.0443	0.7172	0.0995	-0.1279	0.476	-0.0124	0.6739	-23.0279	-10.1465	-36.927
22	5.3198	-6.7445	5.523	10.0198	-7.0698	5.8477	-0.1006	-0.8154	0.3246	0.0796	0.636	0.911	-0.4179	-0.9069	-0.5767	0.7322	0.0901	0.0215	0.4218	0.007	0.5709	-37.3426	-0.0191	-44.559
23	10.0098	7.5507	-6.0853	9.9546	-5.7726	9.6159	-0.3084	0.9276	-0.0249	-0.7659	0.8016	0.482	0.797	-1.2313	-0.3917	0.7566	0.0122	0.0919	0.4448	0.0835	0.474	-44.4075	-15.9345	5.9231
24	9.4263	3.6415	7.1519	5.7297	-0.0765	8.2176	-0.804	0.7278	-0.6511	-0.9933	0.365	-0.5146	-0.2008	0.6241	0.439	0.6786	-0.011	0.1594	0.4403	-0.1243	0.4375	-29.5305	-8.7994	-6.7424
25	9.3206	-2.9663	-3.256	9.4724	2.7849	4.6208	0.2323	0.8938	-0.3134	-1.3777	-0.0938	0.0241	-0.1296	-0.6251	-0.1355	0.6751	-0.0924	0.0212	0.5348	0.0285	0.3537	-41.2274	-8.1575	-5.131
26	9.6982	-5.8999	-1.1861	6.397	1.0929	2.8482	-0.9336	-0.0295	-1.6277	-0.1859	0.5518	-0.3176	0.8393	-0.4282	0.6355	0.9819	-0.1246	0.1639	0.4187	-0.1073	0.758	-39.561	-17.8614	-2.659
27	3.9372	4.5683	3.1196	5.2503	3.6431	3.0718	-0.3162	0.0317	0.8561	-0.6457	0.51	-0.0323	-1.235	-1.149	-0.1096	0.6182	0.025	0.0457	0.4258	0.0402	0.5193	-43.8502	-6.6222	2.7292
28	9.6179	-6.64	-4.604	6.9608	3.2435	4.1146	0.7176	0.7625	1.0396	-0.5843	-0.4702	-0.5118	-0.8714	-0.1579	-0.2342	0.7504	0.0357	0.093	0.3458	0.051	0.4892	-37.5224	0.5852	-0.8811
29	9.8311	6.9275	-1.9216	5.1146	-1.5759	3.7385	0.1722	-0.2694	0.058	1.0017	0.0361	0.581	-0.0544	-0.1534	-0.2657	0.6784	0.0687	0.2031	0.3484	-0.0337	0.5616	-41.3048	-11.7088	3.4368
30	4.9371	-4.2795	-4.4389	9.0411	3.8006	4.1203	-0.7355	-0.4415	0.4141	0.7154	0.6366	-0.4125	0.3829	0.9075	0.2115	0.7073	-0.028	0.0737	0.6252	-0.0639	0.371	4.2667	-20.7135	-49.1443
31	3.2207	1.764	2.2718	3.6828	-0.6362	2.8388	-0.8944	-0.4962	-0.1881	0.337	0.023	-0.3972	-1.0543	-0.9049	0.5407	0.6625	0.0174	0.0925	0.653	0.0177	0.5397	-11.8509	-12.8339	-35.673
32	7.139	2.4778	-2.7231	4.4651	-0.4068	4.161	0.1533	-0.2538	-0.0119	1.0415	-0.7671	-1.6574	-1.579	1.2322	0.4742	0.7173	-0.1144	0.003	0.4525	0.0222	0.4352	5.4228	-4.5736	-42.9805
33	8.876	-0.6833	-5.1126	7.0555	-2.3611	4.0861	-1.0741	-0.3201	-1.419	0.5885	0.1618	0.5578	2.0201	-0.0094	0.7347	0.7035	0.0078	0.1322	0.4672	0.0663	0.5457	-6.0446	-21.3236	-35.736
34	4.2332	6.0833	-2.6125	9.2604	-2.0637	8.955	-0.5475	-0.3723	-2.6007	0.4472	0.0132	-0.5852	1.6086	-0.0697	0.4874	0.6784	0.0377	0.1468	0.4518	0.0234	0.7582	1.7629	-19.799	-39.6054
35	4.522	-3.3028	5.4111	4.3515	-2.7791	7.3309	-0.0675	1.4333	0.4014	-1.8766	0.1397	-0.5584	-1.5437	1.8322	0.0581	0.874	-0.1126	0.1835	0.5193	-0.039	0.4175	1.5261	-10.6953	-49.243
36	6.3435	5.0896	-1.2957	8.6756	-3.1916	1.3231	0.3584	0.0027	-0.1789	-0.91	-0.1128	-0.0492	-0.704	-0.1551	-0.2574	0.8096	-0.0415	0.0797	0.3887	-0.014	0.3801	-1.7807	-3.8773	-52.327
37	7.2669	2.8256	-4.4343	4.1137	-5.2659	8.4506	0.7649	-0.7943	0.9549	2.0919	-0.5381	1.8011	-1.6591	-0.7582	-0.2224	0.7282	-0.0545	0.1361	0.479	-0.1229	0.4389	-5.4767	-1.9577	-42.9921
38	6.4097	0.8336	-4.5203	9.0289	0.2725	5.1657	1.0526	1.6983	2.4763	-1.3481	-0.2432	0.4235	-2.3731	-1.8449	-1.0446	0.6768	0.1921	0.1494	0.8056	0.0728	0.5103	-14.4929	-8.9384	-42.1507
39	5.3612	-1.379	-5.3011	8.2858	-0.0891	5.5863	0.0123	-0.2446	-1.069	-0.3969	-0.0608	-0.5903	0.4691	0.5835	-0.1084	0.6656	0.0027	0.1077	0.4908	-0.0399	0.532	0.9606	-15.8647	-47.6172
40	7.772	6.3761	4.2471	9.7181	4.4644	4.2483	-0.0907	-0.5527	1.0919	0.0087	-0.4395	1.0986	-0.3308	-0.6742	0.5941	0.6153	-0.0521	0.0334	0.4078	-0.0754	0.4278	-35.7172	-34.9717	-29.7054
41	8.5386	0.0958	0.8923	2.2085	-2.5812	2.9153	-0.3396	-0.5387	0.4893	0.9644	0.53	0.2078	-1.4015	-0.5655	0.0986	0.6405	0.047	-0.0635	0.4131	-0.0045	0.596	-21.8395	-19.8665	-20.3229
42	9.891	5.4252	-4.9414	4.5386	-1.0106	5.5212	0.3794	-0.4979	1.2619	0.4407	-0.0973	1.6818	-0.9223	-1.7062	-1.0981	0.7247	0.0924	0.1256	0.4737	0.034	0.4836	-36.1106	-25.3037	-15.3479
43	6.118	3.7164	-3.6521	5.5448	-5.5308	5.9033	0.2603	-0.0414	0.4319	0.9033	0.6435	1.7738	-0.5354	-1.0794	-0.7109	0.6684	0.0237	0.1363	0.5316	-0.0207	0.6006	-40.4551	-30.3803	-13.1778
44	6.2038	4.6452	-0.1987	4.9082	-3.91	9.6498	-0.9521	0.9856	0.3811	-1.0767	0.497	-1.1809	0.17	0.7284	0.0793	0.8555	-0.0865	-0.026	0.4669	0.0341	0.5143	-26.7166	-20.5775	-29.3922
45	9.2532	3.1332	-6.811	7.2482	-1.9587	6.2888	-0.5664	1.4982	0.3256	-1.7377	0.5175	0.0721	-0.3018	-0.9981	0.1276	0.721	-0.0682	-0.0608	0.6267	-0.0549	0.5559	-34.2529	-25.118	-28.6357
46	6.3228	-4.9483	4.1654	7.7008	-3.2124	4.8811	-0.1232	-0.3358	-2.2813	1.7674	0.2448	1.485	1.7232	-0.1429	0.1448	0.7532	-0.0612	0.1377	0.3004	-0.1074	0.5124	-34.0301	-34.715	-19.474
47	7.2811	-0.1586	1.2173	2.6818	-0.2407	2.3514	0.4116	0.4791	0.21	0.9228	-0.2427	-0.6177	1.4625	-0.1405	-0.0218	0.7114	-0.0578	0.0778	0.3167	-0.0278	0.4869	-31.1887	-37.4748	-12.2213
48	7.893	4.9801	-3.9951	4.0838	-3.9489	4.1868	0.5611	-0.497	0.319	1.6686	-0.2769	-0.0504	-1.6056	0.7788	-0.0806	0.7211	-0.0354	0.0356	0.3892	-0.0742	0.525	-28.7972	-27.861	-9.892
49	5.032	6.321	0.8025	9.3559	0.4361	7.1268	-0.1314	0.4107	-0.2259	0.8334	0.1284	-0.435	-0.0123	0.3953	-0.1148	0.6546	0.0085	-0.0008	0.2765	-0.0174	0.4921	-26.6685	-30.2964	-20.8793
50	2.9361	1.9934	3.3273	4.5764	4.1457	7.563	-0.3265	0.6546	-0.1536	-0.4694	0.4001	-0.0797	-0.1221	0.4773	0.0834	0.6424	-0.0051	0.0667	0.4503	-0.0345	0.3632	-7.7834	-5.4908	0.4323
51	2.8356	-0.2634	0.1071	9.329	-4.1682	8.3485	-0.1756	-0.0074	0.1136	-0.0541	0.001	-0.4016	0.0483	0.1087	0.1998	0.5384	-0.0253	0.0359	0.3638	-0.0825	0.3001	-5.9724	-12.8388	1.2254
52	2.1611	-3.9176	2.085	8.181	-4.3378	3.4333	-0.5773	-0.4369	0.6394	0.6732	0.0958	-1.1091	-0.8091	-0.1511	0.2557	0.8045	0.0661	-0.0074	0.4677	0.0621	0.5293	4.4239	-38.4802	-10.8883
53	8.0889	4.2146	0.7256	9.1537	-0.7715	7.4109	-0.4703	-0.229	0.7693	-0.0168	0.5411	0.7008	-1.2695	-0.6066	0.0965	0.6456	0.1142	-0.0186	0.3817	-0.0654	0.4733	-10.0007	-24.1033	-19.8672
54	9.5352	3.5096	-4.1906	2.0883	-2.2926	9.6656	-0.5605	-1.1102	0.2447	0.1903	-0.3552	-1.74	-0.3165	1.4042	0.7277	0.7733	0.0131	-0.0195	0.4701	0.0937	0.7456	6.1653	-25.2832	-20.5667
55	9.0025	-2.7275	0.8294	6.4582	1.1535	5.6778	1.1692	0.6508	1.4926	-1.2882	0.2875	-1.7804	-1.4497	0.5218	-0.6048	0.8226	-0.1281	0.1027	0.4284	0.1587	0.788	9.6961	-27.881	-23.764
56	3.06	-2.5703	-0.7566	3.6021	2.689	3.0017	-0.666	-1.1079	0.4802	1.1997	0.2705	0.5583	-1.2739	-1.0795	0.2889	0.8368	0.2105	0.0077	0.6903	0.012	0.5144	-7.9633	-26.9232	-10.0501
57	2.1075	-2.4841	-2.9283	4.146	2.3507	4.7184	-0.0482	-1.6177	-0.0793	0.47	0.1205	-0.0154	-0.4997	-0.1401	-0.0159	0.8212	0.0936	-0.0339	0.6181	0.0212	0.3938	0.4088	-29.5274	-9.3778
58	8.4674	-2.373	-1.4108	5.2064	-0.4758	5.5994	0.0692	0.551	-0.0479	-0.7323	-0.3484	-0.2536	-0.4911	-0.0562	0.147	0.6534	0.0404	0.103	0.3637	0.0447	0.3362	5.2342	-35.7308	-25.321
59	4.596	-5.9782	-2.9367	9.6422	1.7945	7.2616	1.0173	0.5995	1.5323	-1.0387	-0.5761	-1.3086	-1.2934	-0.0145	-0.3474	0.9166	0.0506	0.1155	0.4245	0.0932	0.5985	1.1639	-26.922	-28.4894
60	9.7976	-5.3055	5.2452	6.652	-2.0947	9.3574	0.3579	0.5891	0.1603	-0.2202	-0.4024	-0.0432	0.4746	0.0839	0.1736	0.5948	0.0612	0.1263	0.33	0.0213	0.3505	-2.1892	-33.3159	-19.1428

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 145 through 164 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 165 through 207 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 208 through 230 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 231 through 239 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 145 through 164 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 165 through 178 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 179 through 185 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 186 through 202 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 203 through 207 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 208 through 216 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 217 through 225 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 226 through 230 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 231 through 237 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 145 through 155 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 156 through 166 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 167 through 178 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 179 through 194 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 195 through 202 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 203 through 216 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 217 through 225 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 226 through 230 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 231 through 239 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 145 through 155 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 156 through 166 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 167 through 194 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 195 through 202 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 203 through 207 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 208 through 230 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 231 through 237 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 145 through 155 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 156 through 164 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 165 through 185 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 186 through 194 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 195 through 202 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 203 through 207 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 208 through 216 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 217 through 225 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 226 through 230 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 231 through 238 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 145 through 155 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 156 through 164 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 165 through 170 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 171 through 185 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 186 through 194 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 195 through 202 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 203 through 207 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 208 through 216 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 217 through 225 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 226 through 237 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 145 through 164 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 165 through 238 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 145 through 155 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 156 through 164 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 165 through 170 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 171 through 185 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 186 through 194 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 195 through 202 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 203 through 216 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 217 through 225 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 226 through 237 )

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