PDB-4htx: Crystal structure of PDE2 catalytic domain in complex with BAY60-7550

ID or keywords:

Entry

Database: PDB / ID: 4htx

Title

Crystal structure of PDE2 catalytic domain in complex with BAY60-7550

Components

cGMP-dependent 3',5'-cyclic phosphodiesterase

Keywords

HYDROLASE/HYDROLASE INHIBITOR / Hydrolase / HYDROLASE-HYDROLASE INHIBITOR complex

Function / homology

Function and homology information

: / cellular response to 2,3,7,8-tetrachlorodibenzodioxine / cellular response to macrophage colony-stimulating factor stimulus / cellular response to cGMP / negative regulation of adenylate cyclase-activating G protein-coupled receptor signaling pathway / heart valve development / positive regulation of vascular permeability / cellular response to granulocyte macrophage colony-stimulating factor stimulus / negative regulation of vascular permeability / establishment of endothelial barrier ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Zhu, J. / Huang, Q.

Citation

Journal: J.Am.Chem.Soc. / Year: 2013
Title: X-ray Crystal Structure of Phosphodiesterase 2 in Complex with a Highly Selective, Nanomolar Inhibitor Reveals a Binding-Induced Pocket Important for Selectivity.
Authors: Zhu, J. / Yang, Q. / Dai, D. / Huang, Q.

History

Deposition	Nov 2, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 28, 2013	Provider: repository / Type: Initial release
Revision 1.1	Dec 17, 2014	Group: Data collection
Revision 1.2	Nov 15, 2017	Group: Refinement description / Category: software
Revision 1.3	Sep 20, 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 / struct_site 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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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 / _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	4htx.cif.gz	554.8 KB	Display	PDBx/mmCIF format
PDB format	pdb4htx.ent.gz	457.9 KB	Display	PDB format
PDBx/mmJSON format	4htx.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4htx_validation.pdf.gz	1.6 MB	Display	wwPDB validaton report
Full document	4htx_full_validation.pdf.gz	1.7 MB	Display
Data in XML	4htx_validation.xml.gz	53.2 KB	Display
Data in CIF	4htx_validation.cif.gz	75.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ht/4htx ftp://data.pdbj.org/pub/pdb/validation_reports/ht/4htx	HTTPS FTP

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Related structure data

Related structure data	4htzC 1z1lS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5vp1-2 4htz-1 5vp0-2 5vp1-1 6zqz-2 5xkm-3 3itu-6 3itu-5 4htz-2 5vp0-1 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
Related items in Molecule of the Month	#152 - Aug 2012 cAMP-dependent Protein Kinase similarity (14) #183 - Mar 2015 Phototropin similarity (4)

Deposited unit

A: cGMP-dependent 3',5'-cyclic phosphodiesterase

B: cGMP-dependent 3',5'-cyclic phosphodiesterase

C: cGMP-dependent 3',5'-cyclic phosphodiesterase

D: cGMP-dependent 3',5'-cyclic phosphodiesterase

hetero molecules

162 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: cGMP-dependent 3',5'-cyclic phosphodiesterase

C: cGMP-dependent 3',5'-cyclic phosphodiesterase

hetero molecules

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

2

B: cGMP-dependent 3',5'-cyclic phosphodiesterase

D: cGMP-dependent 3',5'-cyclic phosphodiesterase

hetero molecules

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

Unit cell

Length a, b, c (Å)	56.260, 73.820, 92.470
Angle α, β, γ (deg.)	109.59, 91.93, 90.88
Int Tables number	1
Space group name H-M	P1

#1: Protein	cGMP-dependent 3',5'-cyclic phosphodiesterase / Cyclic GMP-stimulated phosphodiesterase / CGS-PDE / cGSPDE Mass: 39965.777 Da / Num. of mol.: 4 / Fragment: Catalytic domain, UNP residues 578-919 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: PDE2A / Production host: Escherichia coli (E. coli) References: UniProt: O00408, 3',5'-cyclic-nucleotide phosphodiesterase
#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-19F / 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one / BAY60-7550 Mass: 476.567 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₇H₃₂N₄O₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 705 / 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: 2.26 Å³/Da / Density % sol: 45.6 %

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.9793 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 27, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9793 Å / Relative weight: 1
Reflection	Resolution: 1.9→44.16 Å / Num. obs: 97808

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Processing

Software

Name	Version	Classification
ADSC	Quantum	data collection
MOLREP		phasing
PHENIX	(phenix.refine: 1.7.1_743)	refinement
iMOSFLM		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1Z1L

1z1l

Resolution: 1.9→44.16 Å / SU ML: 0.22 / σ(F): 1.96 / Phase error: 23.24 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2266	4915	5.03 %
R_work	0.1727	-	-
obs	0.1754	97767	88.56 %

Solvent computation

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

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-4.7068 Å²	1.1352 Å²	-5.8967 Å²
2-	-	3.516 Å²	-3.2882 Å²
3-	-	-	1.1908 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→44.16 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10565	0	148	705	11418

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	10988
X-RAY DIFFRACTION	f_angle_d	1.023	14875
X-RAY DIFFRACTION	f_dihedral_angle_d	13.555	3953
X-RAY DIFFRACTION	f_chiral_restr	0.075	1617
X-RAY DIFFRACTION	f_plane_restr	0.005	1883

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 (%)
1.9-1.9216	0.3248	160	0.2638	3024	X-RAY DIFFRACTION	86
1.9216-1.9442	0.3343	166	0.2379	3023	X-RAY DIFFRACTION	87
1.9442-1.9679	0.2562	142	0.2339	3055	X-RAY DIFFRACTION	87
1.9679-1.9928	0.276	150	0.2297	3063	X-RAY DIFFRACTION	87
1.9928-2.019	0.3214	159	0.2224	3030	X-RAY DIFFRACTION	88
2.019-2.0467	0.274	188	0.2188	3081	X-RAY DIFFRACTION	89
2.0467-2.0759	0.2779	149	0.2066	3137	X-RAY DIFFRACTION	89
2.0759-2.1069	0.2813	172	0.2061	3143	X-RAY DIFFRACTION	89
2.1069-2.1399	0.2594	169	0.1979	3080	X-RAY DIFFRACTION	90
2.1399-2.1749	0.2488	162	0.1861	3193	X-RAY DIFFRACTION	91
2.1749-2.2124	0.2341	174	0.1821	3125	X-RAY DIFFRACTION	91
2.2124-2.2527	0.2902	180	0.1843	3238	X-RAY DIFFRACTION	91
2.2527-2.296	0.2428	185	0.1807	3155	X-RAY DIFFRACTION	91
2.296-2.3429	0.2352	153	0.1797	3208	X-RAY DIFFRACTION	91
2.3429-2.3938	0.2333	171	0.1709	3148	X-RAY DIFFRACTION	91
2.3938-2.4495	0.254	190	0.1661	3187	X-RAY DIFFRACTION	92
2.4495-2.5107	0.2419	149	0.171	3209	X-RAY DIFFRACTION	91
2.5107-2.5786	0.2415	187	0.1719	3179	X-RAY DIFFRACTION	91
2.5786-2.6545	0.2488	181	0.1741	3192	X-RAY DIFFRACTION	92
2.6545-2.7401	0.2047	156	0.1725	3185	X-RAY DIFFRACTION	91
2.7401-2.8381	0.2536	160	0.1675	3193	X-RAY DIFFRACTION	91
2.8381-2.9517	0.2525	182	0.1755	3177	X-RAY DIFFRACTION	91
2.9517-3.086	0.2336	156	0.1724	3167	X-RAY DIFFRACTION	91
3.086-3.2486	0.1918	163	0.1596	3139	X-RAY DIFFRACTION	90
3.2486-3.4521	0.2091	149	0.1579	3172	X-RAY DIFFRACTION	90
3.4521-3.7185	0.2217	155	0.15	3104	X-RAY DIFFRACTION	88
3.7185-4.0925	0.1771	164	0.1401	3004	X-RAY DIFFRACTION	86
4.0925-4.6841	0.1475	155	0.1396	2695	X-RAY DIFFRACTION	77
4.6841-5.8992	0.2074	153	0.1634	3099	X-RAY DIFFRACTION	89
5.8992-44.1746	0.215	135	0.189	2447	X-RAY DIFFRACTION	70

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	2.242	0.3586	0.1061	4.147	1.557	2.7922	0.065	-0.313	-0.4945	0.3841	-0.0502	0.2403	0.5423	-0.1106	0.0217	0.24	-0.0756	-0.0116	0.2576	0.0829	0.2739	-32.738	3.3479	22.7372
2	1.8696	-1.1734	1.2814	3.2344	-1.4717	6.4209	0.2292	-0.2381	-0.3146	0.0042	-0.174	0.195	0.4565	-0.533	-0.0865	0.1664	-0.073	-0.0186	0.205	0.0324	0.2172	-35.7602	6.5939	14.0483
3	2.2721	0.0141	0.1482	1.0872	0.1193	1.666	0.0605	-0.1003	-0.0952	-0.099	-0.0169	0.053	0.0391	-0.0076	-0.0206	0.1115	-0.0213	0.0131	0.0971	0.0186	0.1314	-22.8159	14.2105	11.3014
4	4.2191	3.2974	5.9284	5.411	4.3691	8.472	-0.3446	0.2831	0.1759	-0.6621	0.1798	0.2848	-0.4661	0.1431	0.2085	0.2314	0.0005	0.0393	0.2048	0.0465	0.1687	-27.8686	20.1163	2.7491
5	4.4566	-4.4265	-1.4656	4.6367	0.4736	4.5419	0.0521	-0.0745	0.8473	-0.2838	-0.1033	-0.2435	-0.7582	0.1752	-0.0706	0.2997	-0.0013	-0.0295	0.1973	-0.0835	0.3981	-25.0376	35.7873	15.0069
6	3.1935	-0.863	0.22	4.0523	-1.8316	5.0426	0.077	-0.2124	0.3469	-0.1421	-0.134	0.1366	-0.1855	-0.1338	0.0331	0.126	0.0093	0.0117	0.1179	-0.0401	0.1837	-30.6329	27.465	16.4295
7	2.087	-0.036	-3.056	3.1301	0.6244	4.9154	-0.0055	-0.2317	-0.3812	0.101	-0.0531	-0.1386	0.0205	0.2126	0.0325	0.1254	-0.0102	-0.0377	0.3205	0.0182	0.1566	-8.7737	18.0306	27.6179
8	3.2044	-0.2318	1.5171	1.0441	0.3419	2.3552	-0.108	-0.6204	0.7787	0.1388	0.0334	-0.1245	-0.1838	0.0817	0.0804	0.2276	-0.0427	0.0207	0.2353	-0.065	0.2394	-15.4371	28.7024	27.4172
9	7.3254	-1.0328	5.5586	0.683	-0.7303	4.3583	0.055	-0.3603	-0.0721	0.1819	0.0505	-0.0816	-0.1016	-0.1893	-0.1558	0.2804	0.0067	0.0496	0.4626	-0.1082	0.2327	-15.0657	24.0785	41.009
10	1.8435	0.5488	-0.081	1.2108	-1.0395	1.7225	0.098	0.4241	-0.6673	-0.4492	0.0165	-0.4069	0.5723	0.1252	-0.0148	0.4067	0.0889	-0.0424	0.2781	-0.1264	0.337	3.0173	-0.4699	-23.4771
11	3.5399	-1.3244	-3.2813	4.9057	-1.4323	4.6485	0.0645	-0.302	-0.2752	0.4463	-0.0119	-0.3155	0.2423	0.6493	-0.0876	0.3278	0.0876	-0.0976	0.2269	-0.057	0.3766	6.7629	2.955	-15.417
12	5.3893	-2.4917	1.9759	2.746	-1.1474	2.8023	0.0866	-0.1361	-0.6102	0.195	0.2518	0.038	0.4479	-0.0244	-0.2539	0.2266	-0.0125	-0.035	0.0973	-0.0023	0.2108	-6.798	4.538	-12.9869
13	3.8076	-0.1952	-0.2758	2.2134	0.4208	2.7184	0.0611	-0.1195	0.1265	0.1432	0.0459	-0.0041	-0.0786	-0.0092	-0.102	0.1414	0.0082	-0.0131	0.071	0.0201	0.1053	-4.5284	16.0449	-13.6735
14	2.4458	-0.1475	0.3622	1.2581	0.0681	1.3712	0.1959	-0.2277	-0.1777	0.248	-0.0706	-0.1629	0.3794	0.2733	-0.1118	0.2461	0.0265	-0.0567	0.1959	-0.0106	0.1549	3.1086	14.4687	-3.4346
15	4.0155	0.8388	0.6904	2.8288	0.4688	3.0678	-0.0044	0.1998	0.3782	-0.1566	0.1347	-0.1042	-0.4122	0.0752	-0.1223	0.2175	0.0031	0.0132	0.1346	0.0124	0.17	2.6923	27.4494	-20.2003
16	4.8319	-1.0878	-4.0711	3.0277	0.7101	5.3534	0.0381	0.1353	-0.307	-0.0688	-0.0503	0.3554	0.3122	-0.1017	-0.0416	0.1748	-0.0158	-0.0893	0.3236	-0.0055	0.1701	-19.9466	15.5777	-26.8608
17	3.4817	0.6751	1.0161	1.0157	0.5311	1.4883	-0.1557	0.2443	0.4378	-0.2172	0.0504	0.171	-0.2148	-0.1332	0.0746	0.2749	0.0265	-0.0167	0.2725	0.0866	0.1787	-12.3848	25.3553	-29.1681
18	7.9429	0.9902	4.7324	0.6059	0.7911	2.9098	0.2406	0.6097	-0.1706	-0.1702	-0.0469	-0.0399	0.0996	0.2856	-0.1675	0.3893	0.0169	0.008	0.4918	0.0721	0.1702	-14.0191	18.6475	-41.6135
19	2.9483	-1.5689	1.0203	5.3469	-0.7548	1.2298	-0.2134	0.6822	-0.7122	-0.394	-0.115	-0.6096	0.4901	0.5452	0.2806	0.3619	0.1701	0.0587	0.5102	-0.1104	0.3966	29.1783	15.4334	58.795
20	5.2151	1.9511	0.8666	2.1509	-1.414	2.2749	0.0527	-0.588	-0.6211	-0.2496	-0.4164	-0.2905	0.4669	0.7514	0.2788	0.3353	0.2271	-0.0084	0.6351	-0.0344	0.5493	32.4753	14.6352	72.7383
21	4.5248	-1.6908	2.6486	2.7282	-1.8484	3.8921	0.1517	0.0971	-0.7412	0.1099	0.059	-0.0129	0.4959	0.3588	-0.203	0.3238	0.0768	-0.0419	0.1705	-0.0457	0.3247	18.6456	11.9706	74.2191
22	2.0512	0.1577	-0.0925	0.7317	-0.1779	2.1168	0.023	-0.0831	-0.0814	0.0855	0.0035	-0.1683	0.0858	0.3868	-0.0267	0.1899	0.0324	-0.047	0.1992	-0.0636	0.239	18.682	22.3297	76.0627
23	6.4655	0.4585	6.3431	1.9744	-0.7368	6.9487	0.0666	-0.6695	0.039	0.2178	0.1085	-0.4974	0.2294	0.2274	-0.091	0.2253	0.033	-0.0758	0.456	-0.1567	0.345	23.4327	27.6055	83.2684
24	3.4547	1.7323	1.6109	4.0946	1.0169	3.5333	-0.0097	-0.0995	0.2979	0.1884	0.0771	-0.1419	-0.2671	0.3683	-0.0515	0.1873	-0.0389	0.017	0.3298	-0.0963	0.297	21.1817	36.828	69.4658
25	8.0914	1.6883	-5.0873	1.5979	-1.7644	5.7109	-0.2271	0.669	-0.332	-0.0705	0.0052	0.0612	0.3832	-0.5969	0.2425	0.2039	-0.0106	-0.0488	0.3063	-0.118	0.2321	4.1878	20.3783	59.4834
26	2.8402	0.7266	0.7199	2.4345	0.4143	2.1096	0.0896	0.1942	0.0629	0.0106	0.0159	0.0194	-0.0683	-0.1297	-0.1259	0.1923	0.0129	0.0312	0.263	-0.0611	0.1513	7.9171	31.7017	59.4702
27	6.3688	3.1328	6.1339	2.3672	3.029	6.6686	0.0594	0.8083	-0.1565	-0.0858	0.2119	-0.1279	0.0345	0.5495	-0.3236	0.2603	0.0165	0.0313	0.4335	-0.0697	0.2128	8.7343	26.2408	45.9297
28	0.2299	-0.4684	-0.0087	1.1422	0.2994	0.4252	0.1347	-0.3214	-0.3815	0.2652	0.1078	0.7322	0.3348	-0.4038	-0.1514	0.5071	-0.1989	0.0724	0.4727	0.1811	0.4564	-60.2441	8.653	-55.7934
29	1.0335	0.8339	0.6036	0.688	0.6202	1.8141	0.3965	-0.2744	-0.6312	-0.1254	-0.0891	0.5213	0.6247	-0.4204	-0.1113	0.2993	-0.092	-0.1527	0.2977	0.1028	0.5236	-56.8863	7.317	-67.5629
30	5.8061	-4.5377	1.249	3.659	-1.0358	4.0895	0.4924	-0.2603	-0.3907	-0.2734	-0.1178	0.9179	0.0688	-0.4725	-0.3077	0.2121	-0.0253	-0.0318	0.3052	0.0023	0.4965	-60.5607	18.2751	-72.5075
31	3.0423	1.0822	-0.5751	1.8312	0.4189	2.1615	0.0707	-0.024	-0.2528	-0.0832	0.0722	-0.1844	0.1057	0.467	-0.1241	0.2128	0.0803	-0.0774	0.226	-0.0243	0.2364	-37.9551	12.3067	-76.8987
32	0.8173	-0.3432	-0.6003	2.3153	-0.3072	0.8946	0.3458	0.1148	-0.6507	-0.2459	-0.0864	0.4383	0.6281	-0.2354	-0.2432	0.3802	0.0244	-0.1661	0.2696	-0.0277	0.3967	-56.0629	11.6452	-82.5509
33	8.348	-7.0721	0.3203	7.2795	-0.2722	3.1658	0.1291	0.0854	0.3524	0.0833	-0.2239	-0.2574	-0.1367	0.0263	0.0981	0.1803	-0.0105	-0.0158	0.2568	0.0074	0.2239	-47.4188	32.5234	-71.3433
34	2.7664	-2.1493	2.0019	4.8281	-3.1988	7.3718	0.273	-0.0622	-0.1672	-0.2101	-0.1139	0.4178	0.2356	0.2073	-0.1113	0.0907	-0.0159	0.016	0.1703	0.0141	0.206	-55.0243	25.7847	-69.1667
35	3.3101	-1.9545	-3.8668	4.016	1.9299	5.1834	0.1918	-0.4446	-0.4252	0.2162	-0.0155	-0.0404	0.3453	0.5142	-0.1318	0.221	0.0384	-0.082	0.4051	0.0626	0.2044	-34.8792	13.5472	-57.1179
36	2.5941	-1.2624	0.463	2.2053	-0.064	1.9134	-0.0178	-0.2469	0.0832	0.1357	0.0385	-0.1096	-0.0244	0.3339	-0.0433	0.1815	-0.0157	0.0017	0.3279	0.0291	0.1484	-38.2993	24.8438	-59.0033
37	6.5599	-2.5669	4.3044	2.1141	-1.1469	4.274	0.0057	-0.7821	0.0915	0.2884	0.1354	-0.0788	0.0999	-0.3801	-0.0802	0.2708	-0.0027	0.0038	0.3381	0.0429	0.1647	-38.4848	21.4693	-44.9742

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resseq 579:611)
2	X-RAY DIFFRACTION	2	chain 'A' and (resseq 612:635)
3	X-RAY DIFFRACTION	3	chain 'A' and (resseq 636:750)
4	X-RAY DIFFRACTION	4	chain 'A' and (resseq 751:768)
5	X-RAY DIFFRACTION	5	chain 'A' and (resseq 769:786)
6	X-RAY DIFFRACTION	6	chain 'A' and (resseq 787:815)
7	X-RAY DIFFRACTION	7	chain 'A' and (resseq 816:840)
8	X-RAY DIFFRACTION	8	chain 'A' and (resseq 841:878)
9	X-RAY DIFFRACTION	9	chain 'A' and (resseq 879:916)
10	X-RAY DIFFRACTION	10	chain 'B' and (resseq 580:611)
11	X-RAY DIFFRACTION	11	chain 'B' and (resseq 612:635)
12	X-RAY DIFFRACTION	12	chain 'B' and (resseq 636:657)
13	X-RAY DIFFRACTION	13	chain 'B' and (resseq 658:738)
14	X-RAY DIFFRACTION	14	chain 'B' and (resseq 739:768)
15	X-RAY DIFFRACTION	15	chain 'B' and (resseq 769:815)
16	X-RAY DIFFRACTION	16	chain 'B' and (resseq 816:840)
17	X-RAY DIFFRACTION	17	chain 'B' and (resseq 841:878)
18	X-RAY DIFFRACTION	18	chain 'B' and (resseq 879:915)
19	X-RAY DIFFRACTION	19	chain 'C' and (resseq 591:611)
20	X-RAY DIFFRACTION	20	chain 'C' and (resseq 612:635)
21	X-RAY DIFFRACTION	21	chain 'C' and (resseq 636:657)
22	X-RAY DIFFRACTION	22	chain 'C' and (resseq 658:750)
23	X-RAY DIFFRACTION	23	chain 'C' and (resseq 751:768)
24	X-RAY DIFFRACTION	24	chain 'C' and (resseq 769:815)
25	X-RAY DIFFRACTION	25	chain 'C' and (resseq 816:839)
26	X-RAY DIFFRACTION	26	chain 'C' and (resseq 840:878)
27	X-RAY DIFFRACTION	27	chain 'C' and (resseq 879:915)
28	X-RAY DIFFRACTION	28	chain 'D' and (resseq 590:611)
29	X-RAY DIFFRACTION	29	chain 'D' and (resseq 612:675)
30	X-RAY DIFFRACTION	30	chain 'D' and (resseq 676:695)
31	X-RAY DIFFRACTION	31	chain 'D' and (resseq 696:738)
32	X-RAY DIFFRACTION	32	chain 'D' and (resseq 739:768)
33	X-RAY DIFFRACTION	33	chain 'D' and (resseq 769:786)
34	X-RAY DIFFRACTION	34	chain 'D' and (resseq 787:815)
35	X-RAY DIFFRACTION	35	chain 'D' and (resseq 816:839)
36	X-RAY DIFFRACTION	36	chain 'D' and (resseq 840:878)
37	X-RAY DIFFRACTION	37	chain 'D' and (resseq 879:916)

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