PDB-4uhp: Crystal structure of the pyocin AP41 DNase-Immunity complex

ID or keywords:

Entry

Database: PDB / ID: 4uhp

Title

Crystal structure of the pyocin AP41 DNase-Immunity complex

Components

BACTERIOCIN IMMUNITY PROTEIN
LARGE COMPONENT OF PYOCIN AP41

Keywords

HYDROLASE / BACTERIOCIN / DNASE / PYOCIN / DNASE-IM

Function / homology

Function and homology information

cytolysis / bacteriocin immunity / toxic substance binding / endonuclease activity / killing of cells of another organism / defense response to bacterium / signaling receptor binding
Similarity search - Function

Biological species

PSEUDOMONAS AERUGINOSA PAO1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Joshi, A. / Chen, S. / Wojdyla, J.A. / Kaminska, R. / Kleanthous, C.

Citation

Journal: J.Mol.Biol. / Year: 2015
Title: Structures of the Ultra-High Affinity Protein-Protein Complexes of Pyocins S2 and Ap41 and Their Cognate Immunity Proteins from Pseudomonas Aeruginosa
Authors: Joshi, A. / Grinter, R. / Josts, I. / Chen, S. / Wojdyla, J.A. / Lowe, E.D. / Kaminska, R. / Sharp, C. / Mccaughey, L. / Roszak, A.W. / Cogdell, R.J. / Byron, O. / Walker, D. / Kleanthous, C.

History

Deposition	Mar 25, 2015	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 5, 2015	Provider: repository / Type: Initial release
Revision 1.1	Sep 2, 2015	Group: Database references
Revision 1.2	Jan 10, 2024	Group: Data collection / Database references ...Data collection / Database references / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4uhp.cif.gz	369.9 KB	Display	PDBx/mmCIF format
PDB format	pdb4uhp.ent.gz	307.4 KB	Display	PDB format
PDBx/mmJSON format	4uhp.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uh/4uhp ftp://data.pdbj.org/pub/pdb/validation_reports/uh/4uhp	HTTPS FTP

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Related structure data

Related structure data	4uhqC 1bx1S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	2p5x-1 4m0h-2 4iy9-2 3ku1-6 5d9z-d 3mpk-d 3lm8-3 4m0n-d 6ydm-1 1v1g-d 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) 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

4uhqC

1bx1S

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#181 - Jan 2015 Cascade and CRISPR similarity (1)

Deposited unit

A: LARGE COMPONENT OF PYOCIN AP41

B: BACTERIOCIN IMMUNITY PROTEIN

C: LARGE COMPONENT OF PYOCIN AP41

D: BACTERIOCIN IMMUNITY PROTEIN

E: LARGE COMPONENT OF PYOCIN AP41

F: BACTERIOCIN IMMUNITY PROTEIN

G: LARGE COMPONENT OF PYOCIN AP41

H: BACTERIOCIN IMMUNITY PROTEIN

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

1

C: LARGE COMPONENT OF PYOCIN AP41

D: BACTERIOCIN IMMUNITY PROTEIN

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

2

G: LARGE COMPONENT OF PYOCIN AP41

H: BACTERIOCIN IMMUNITY PROTEIN

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

3

A: LARGE COMPONENT OF PYOCIN AP41

B: BACTERIOCIN IMMUNITY PROTEIN

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

4

E: LARGE COMPONENT OF PYOCIN AP41

F: BACTERIOCIN IMMUNITY PROTEIN

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

Unit cell

Length a, b, c (Å)	36.604, 75.627, 83.171
Angle α, β, γ (deg.)	79.19, 78.05, 77.00
Int Tables number	1
Space group name H-M	P1

#1: Protein	LARGE COMPONENT OF PYOCIN AP41 / PYOCIN AP41 LARGE COMPONENT Mass: 15153.019 Da / Num. of mol.: 4 / Fragment: DNASE DOMAIN, RESIDUES 642-777 Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA PAO1 (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q51502
#2: Protein	BACTERIOCIN IMMUNITY PROTEIN / PYOCIN AP41 SMALL COMPONENT Mass: 11368.884 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA PAO1 (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q51503
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 596 / 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: 2.05 Å³/Da / Density % sol: 42 % / Description: NONE
Crystal grow	Details: 40% JEFFAMINE D2000, 0.1 M HEPES PH 6.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I02 / Wavelength: 0.9795
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 16, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2→40.24 Å / Num. obs: 55279 / % possible obs: 97.2 % / Observed criterion σ(I): 6 / Redundancy: 1.8 % / B_iso Wilson estimate: 22.46 Å² / R_merge(I) obs: 0.18 / Net I/σ(I): 4.7
Reflection shell	Resolution: 2→2.05 Å / Redundancy: 1.8 % / R_merge(I) obs: 0.94 / Mean I/σ(I) obs: 2.7 / % possible all: 96.2

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1BX1

1bx1

Resolution: 2→40.236 Å / SU ML: 0.26 / σ(F): 1.96 / Phase error: 25.11 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2347	2682	4.8 %
R_work	0.1858	-	-
obs	0.1882	55266	97.22 %

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→40.236 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6983	0	0	596	7579

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	7167
X-RAY DIFFRACTION	f_angle_d	0.667	9676
X-RAY DIFFRACTION	f_dihedral_angle_d	11.369	2674
X-RAY DIFFRACTION	f_chiral_restr	0.028	1002
X-RAY DIFFRACTION	f_plane_restr	0.003	1275

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 (%)
2-2.0364	0.3223	161	0.2577	2787	X-RAY DIFFRACTION	96
2.0364-2.0755	0.3086	124	0.2445	2692	X-RAY DIFFRACTION	96
2.0755-2.1179	0.2946	136	0.2423	2780	X-RAY DIFFRACTION	97
2.1179-2.1639	0.3253	155	0.2354	2743	X-RAY DIFFRACTION	96
2.1639-2.2143	0.2585	155	0.2209	2661	X-RAY DIFFRACTION	96
2.2143-2.2696	0.2768	134	0.2214	2790	X-RAY DIFFRACTION	96
2.2696-2.331	0.2931	133	0.2132	2744	X-RAY DIFFRACTION	97
2.331-2.3996	0.2778	139	0.2126	2767	X-RAY DIFFRACTION	97
2.3996-2.477	0.2893	138	0.2134	2745	X-RAY DIFFRACTION	97
2.477-2.5656	0.2654	155	0.2063	2753	X-RAY DIFFRACTION	98
2.5656-2.6683	0.2478	136	0.1971	2778	X-RAY DIFFRACTION	97
2.6683-2.7897	0.235	161	0.1875	2756	X-RAY DIFFRACTION	97
2.7897-2.9367	0.2148	126	0.193	2759	X-RAY DIFFRACTION	98
2.9367-3.1206	0.2528	159	0.1974	2775	X-RAY DIFFRACTION	97
3.1206-3.3615	0.25	153	0.1867	2793	X-RAY DIFFRACTION	98
3.3615-3.6995	0.2129	113	0.1676	2837	X-RAY DIFFRACTION	98
3.6995-4.2344	0.1964	136	0.1544	2798	X-RAY DIFFRACTION	99
4.2344-5.3329	0.1592	130	0.1397	2825	X-RAY DIFFRACTION	99
5.3329-40.2443	0.1728	138	0.1515	2801	X-RAY DIFFRACTION	98

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	6.727	5.796	0.3682	7.7922	3.0484	5.5256	-0.0162	0.1319	0.6675	0.1929	0.1818	0.1367	-0.8474	-0.0435	-0.2902	0.3813	0.1017	-0.1254	0.1763	0.0092	0.3289	-24.7802	18.9026	-39.7738
2	4.1758	1.7876	2.2862	4.1174	0.6515	3.9322	0.2098	-0.1927	-0.0453	0.2801	-0.0759	-0.0774	0.2931	-0.1851	-0.126	0.2576	0.0547	0.0234	0.1929	0.0187	0.1843	-32.4933	8.557	-42.5958
3	8.3497	4.9908	-1.6658	3.7425	0.1324	4.9647	-0.4219	0.0892	0.3173	0.0016	0.4567	-0.1958	-0.1025	0.0903	0.0331	0.1611	0.0096	0.0163	0.2009	0.0009	0.2426	-23.4375	9.081	-47.4319
4	0.9023	-0.7572	0.4743	3.6022	0.8416	2.414	-0.0228	-0.0744	0.0429	-0.1624	0.0036	-0.054	-0.1168	0.0416	0.0263	0.1207	0.0055	0.013	0.1714	0.01	0.1651	-31.3507	8.4391	-51.5921
5	6.6489	-4.5992	-1.0087	4.3359	0.1277	1.8692	0.021	-0.0255	0.0745	-0.6032	0.4579	0.4772	-0.0204	-0.317	-0.3919	0.2194	-0.0129	-0.0014	0.29	0.0475	0.2658	-46.351	19.2719	-58.9277
6	4.3526	1.2564	-0.5679	6.3965	2.1314	0.9475	0.0784	0.5819	0.0345	-0.8912	0.7453	-0.4957	-0.3247	-0.4282	-0.6153	0.5698	-0.1636	0.1325	0.8217	0.0604	0.4221	-17.8792	-2.031	-75.9146
7	7.2059	-1.2266	-0.1443	4.4157	1.1413	2.2763	-0.2081	0.4369	-0.2796	-0.621	0.2506	-0.6233	0.2747	0.609	0.007	0.3455	0.0175	0.0935	0.3345	-0.0296	0.3249	-19.8922	-8.0954	-70.4369
8	4.8398	6.9345	-1.8198	9.9582	-2.7357	3.6329	0.3336	0.727	-0.3501	0.4486	-0.036	-1.0672	-0.1366	0.4591	-0.2279	0.2886	0.0757	0.0208	0.3368	0.0027	0.3738	-14.8963	-1.4754	-58.3416
9	6.3022	5.4192	4.2242	7.6739	5.2553	4.0636	-0.2924	0.1361	0.3671	-0.751	-0.0949	-0.0062	-0.8868	-0.1346	0.3157	0.337	0.0131	0.0868	0.2698	0.0584	0.251	-22.567	3.6426	-66.3005
10	2.56	1.0978	0.4678	2.0462	0.7115	7.2038	0.1012	0.1633	-0.1896	-0.5884	-0.1082	0.0419	0.0968	-0.2693	-0.0222	0.301	0.0718	-0.0476	0.1987	-0.0578	0.2033	-33.0286	-6.7304	-63.3335
11	2.1379	0.6149	1.5944	3.9131	0.9267	4.2505	0.0118	0.2139	-0.453	-0.2825	0.0977	0.001	0.5868	0.2255	-0.0501	0.4668	0.079	0.016	0.2598	-0.0204	0.2332	-29.1724	-12.2591	-73.6937
12	5.37	0.5108	-3.8252	1.1468	0.2464	5.8509	0.5818	0.2588	0.7494	-1.2436	0.435	0.7132	0.6951	-0.1261	0.8651	0.9591	0.0831	-0.3087	0.247	0.0761	0.3845	-25.5665	10.0209	-20.3263
13	7.3966	2.4691	-4.2402	6.4096	-4.5987	6.3864	0.502	-0.2389	0.0496	-0.625	0.2025	0.6953	0.5327	-0.6433	-0.6276	0.4755	-0.1577	-0.1422	0.4077	0.0455	0.2734	-26.1948	10.6016	-20.4875
14	2.2432	-0.7891	-2.2855	2.7258	3.7501	5.9622	0.3543	0.4944	0.0451	-0.6321	-0.0099	-0.3638	0.9376	0.9997	-0.3495	0.5004	0.087	-0.0004	0.4303	-0.032	0.1993	-14.1914	13.1768	-21.6332
15	2.286	-0.6032	-1.632	5.3196	-2.004	4.9968	0.1095	0.1103	-0.0151	-0.0673	0.0903	0.2581	-0.2765	-0.1027	-0.1909	0.2227	0.0039	-0.0395	0.2094	-0.04	0.2137	-22.3406	22.0104	-11.8114
16	0.384	-0.2885	-0.2873	1.876	1.2883	0.9718	0.151	-0.1132	-0.415	-0.4905	0.3794	0.3477	1.5555	0.1824	0.2072	1.1431	0.0102	-0.3426	0.1894	-0.1476	0.199	-19.5633	5.3823	-12.7149
17	6.3755	-4.4035	1.9279	9.3169	2.1496	6.7836	-0.2945	-0.0269	-0.6183	-0.1357	0.2665	1.2316	0.1459	-0.089	0.0978	0.2827	-0.0048	0.0083	0.2382	0.0717	0.3011	-25.4401	2.0531	-3.101
18	3.0542	3.1291	1.534	5.2269	4.419	6.9869	0.3584	-0.0996	-0.1073	0.1128	0.1579	-0.3979	-0.0211	1.1628	-0.4142	0.2832	-0.0728	0.05	0.3062	-0.0393	0.246	-10.8954	33.7901	2.718
19	6.1887	-1.0652	0.453	5.5762	-2.5766	1.3648	0.7584	-0.2054	0.4439	-0.6605	-0.313	-1.102	-0.5747	0.7256	-0.3966	0.4017	-0.108	0.1094	0.4339	-0.1043	0.3394	-8.611	29.2097	-11.9631
20	7.3564	-1.3586	-4.5436	6.5283	3.0492	4.5104	0.1358	-0.368	-0.521	0.0915	0.1798	-0.6453	0.8356	0.7513	-0.2958	0.2909	0.02	-0.0571	0.3281	-0.0518	0.2823	-10.2466	22.4789	-1.9574
21	2.8554	1.2335	0.1139	2.4691	3.299	9.0622	0.0992	-0.2046	0.1769	0.5465	0.0574	-0.3845	-0.1005	0.0692	-0.1045	0.2971	0.0276	-0.0242	0.1652	-0.0227	0.1619	-21.9767	24.2769	2.2565
22	3.7193	-3.3767	-0.9644	7.5121	5.095	4.3842	0.2229	0.3699	0.0549	0.0131	-0.4157	0.1807	-0.3193	-0.6037	0.1534	0.2828	0.0244	0.0227	0.2877	-0.0006	0.1968	-27.3923	30.79	-3.4719
23	0.1173	0.3288	0.0515	3.8712	-1.0351	5.9005	0.3731	-0.0069	0.381	0.285	0.1571	0.0788	-0.6321	0.1078	-0.39	0.2546	-0.0152	0.0467	0.1943	-0.0336	0.273	-20.0631	34.8886	8.0452
24	1.9433	2.8012	-0.3738	4.4386	0.9877	5.8686	-0.1573	-0.282	-0.6797	0.0379	0.0994	-0.3749	0.8665	0.5781	-0.0808	0.2964	0.0826	-0.0183	0.2393	-0.0612	0.2276	-0.5775	34.8226	-65.5558
25	1.6018	0.7188	-1.4307	2.8015	1.9583	4.319	0.1067	0.0405	0.1613	-0.5788	-0.0752	0.7076	-0.2628	-0.579	0.0073	0.2284	0.1026	-0.0324	0.3236	0.0183	0.3069	-16.3327	43.5227	-54.7753
26	6.2389	4.3924	-3.7913	4.9817	-5.1134	6.3995	0.141	-0.396	-0.0523	-0.1026	-0.3668	-0.1373	0.758	-0.4928	0.2003	0.3254	-0.0187	-0.0547	0.2456	-0.04	0.1947	-14.0396	37.9361	-53.393
27	7.6449	-0.9752	-0.4	5.1575	2.8511	5.6975	0.0817	0.1001	0.0956	-0.1331	0.084	-0.2012	0.0726	0.2771	-0.1524	0.1724	0.0055	0.0346	0.1318	0.0039	0.12	-2.1498	44.0125	-62.761
28	2.9291	0.2133	0.883	0.4639	-0.456	4.8368	-0.3125	0.0496	-0.5894	-0.2513	0.1255	0.6263	-0.3154	-0.5411	-0.0472	0.1859	0.0539	-0.0505	0.2536	0.0627	0.3241	-13.1148	53.4273	-56.2545
29	1.0817	0.7842	-0.0272	3.0473	1.166	1.9842	0.0031	-0.0255	-0.1734	0.1766	0.0719	-0.2222	0.1677	-0.0018	-0.0781	0.1226	0.0286	-0.011	0.2042	0.0003	0.1722	-3.9848	47.4964	-47.8918
30	2.3642	0.1108	-0.7225	2.9835	-0.2415	0.2345	-0.102	-0.0586	-0.3036	-0.0082	-0.0568	-0.0728	0.8372	0.4218	0.1237	0.335	0.0917	-0.0139	0.216	-0.0118	0.1942	-4.8624	31.7006	-57.3615
31	6.0539	5.2951	-1.0445	9.0262	0.0122	5.0701	-0.0944	0.0399	-0.4808	-0.1738	0.0074	0.4497	0.0929	0.0678	0.1053	0.2092	0.0422	-0.0473	0.2809	-0.0107	0.3101	-8.9803	30.554	-41.7884
32	2.0118	-0.4256	4.2257	8.8825	-2.7626	3.0473	0.1511	0.5473	-0.5632	-0.1171	0.0149	-1.2033	-0.3386	1.3311	-0.1214	0.336	-0.0399	-0.0304	0.373	-0.0556	0.3805	9.6235	62.8184	-33.1081
33	7.3816	2.9147	1.8991	4.2552	1.8011	4.8771	0.0943	0.071	0.2132	-0.2621	-0.026	0.0054	-0.4291	0.746	-0.0087	0.1764	-0.0316	0.0169	0.2253	0.0022	0.186	4.1301	64.929	-42.4709
34	4.5544	-4.6044	-4.4334	8.6321	1.5349	6.5005	0.4818	0.0502	0.7255	-0.1338	-0.4599	-0.8784	-0.6243	0.9536	-0.118	0.1383	0.0018	-0.0244	0.3251	0.0142	0.1769	6.586	59.7687	-53.0196
35	5.9004	-2.5666	-4.8047	2.4949	2.9777	5.245	-0.3707	0.0096	-0.5118	0.2963	0.0201	0.0675	1.0688	0.4307	0.2158	0.1805	0.0567	0.0019	0.2149	0.002	0.2128	6.2016	52.8526	-42.9205
36	1.9868	-0.245	1.3195	1.8754	0.0285	4.2334	-0.0893	-0.194	0.2282	0.3453	0.0686	-0.0664	-0.2219	-0.2163	0.0199	0.1499	0.0432	0.0221	0.1631	-0.0079	0.1616	-6.5586	60.7833	-37.1953
37	3.4501	2.005	-1.8729	6.8636	-1.8157	2.9535	0.1736	0.7773	0.1738	0.3588	0.1593	-0.4478	-0.4593	-0.0022	-0.4452	0.3231	-0.0101	0.0608	0.4316	-0.0326	0.2771	4.9483	71.8973	-34.0782
38	4.0031	-3.2233	-0.0616	2.648	0.5587	8.5034	-0.488	-0.3761	-0.1717	0.2006	0.0351	0.1805	-0.6926	0.3079	0.2158	0.4028	0.0794	-0.0399	0.2087	0.0188	0.1876	-30.1827	55.436	-0.4097
39	1.6174	-1.9717	0.1618	4.0907	-0.7116	3.9476	-0.0483	-0.2727	-0.3102	0.066	-0.0011	-0.1025	-0.4947	0.1155	0.026	0.2069	-0.0315	0.0502	0.3019	-0.0166	0.1693	-30.0452	53.1249	-3.3982
40	4.1656	2.811	2.0358	2.7249	1.4588	4.2188	-0.0435	0.0478	0.0079	0.2718	0.1346	-0.0091	-0.0443	0.1178	-0.0584	0.1602	0.0257	0.0197	0.234	0.0024	0.1919	-25.8533	48.1075	-8.0276
41	5.0975	-1.7606	1.069	2.1781	1.2009	4.1663	-0.037	-0.2966	0.0879	0.3287	0.1518	0.1562	0.3836	0.0758	-0.1451	0.118	-0.0112	0.0348	0.1874	0.0296	0.187	-28.8319	43.9643	-16.1787
42	0.1287	-0.3727	-0.6792	4.2486	2.5618	3.6663	0.0864	-0.004	0.0189	-0.7974	-0.0532	-0.2001	-0.1661	0.1508	-0.1424	0.2073	0.0594	-0.0362	0.2883	-0.0181	0.2103	-34.7431	50.9422	-21.8885
43	0.9536	2.278	0.4242	5.7944	0.9417	0.709	-0.0196	-0.0326	0.283	-0.2257	0.0216	0.0763	-1.2561	-0.2465	0.0257	0.5018	0.022	0.0378	0.2078	-0.0431	0.2325	-32.6842	61.9707	-7.0027
44	7.8453	-2.645	0.0345	3.784	-2.3045	2.7951	0.3319	0.1275	0.4259	0.5809	0.5732	0.5111	-1.0912	-0.951	-0.5883	0.5104	0.1628	0.0593	0.4187	0.0835	0.287	-44.8177	59.997	-17.172
45	3.7237	-1.0623	0.5913	1.5422	2.1668	5.6229	-0.2978	0.2869	-0.0187	-0.1653	0.4047	-0.5146	-0.4255	1.0281	-0.0518	0.172	-0.0468	0.0513	0.3353	-0.0293	0.2988	-21.4254	35.9692	-32.6932
46	6.0215	4.4903	-1.5574	6.5332	-3.5827	2.2392	-0.1005	0.1845	-0.1456	-0.0575	0.0671	-1.1418	0.3495	0.2872	-0.2161	0.2126	0.0613	0.0182	0.3792	-0.1882	0.3901	-15.6367	41.6089	-20.187
47	7.3689	4.5376	3.9394	6.4602	3.9841	3.3531	-0.1931	-0.0377	0.2635	-0.9316	0.0242	-0.313	-0.7938	0.0948	0.2277	0.198	-0.0187	0.0687	0.2564	0.0185	0.2024	-24.1399	46.3331	-27.3679
48	2.6038	-0.0485	1.8542	3.0781	1.0607	5.422	0.2056	-0.0242	-0.1948	0.1731	0.0169	0.2049	0.7415	-0.0614	-0.1954	0.1575	-0.0166	-0.0048	0.135	0.0085	0.1688	-33.3856	33.636	-26.2415
49	2.12	-3.8675	-0.2726	7.2747	0.5519	5.6075	0.2657	0.2534	0.3693	-0.2396	-0.1508	-0.5324	0.089	0.5544	-0.1054	0.2422	0.0049	-0.0061	0.2015	-0.0687	0.2471	-27.2297	29.2447	-38.8415

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'A' AND (RESID 642 THROUGH 651 )
2	X-RAY DIFFRACTION	2	CHAIN 'A' AND (RESID 652 THROUGH 685 )
3	X-RAY DIFFRACTION	3	CHAIN 'A' AND (RESID 686 THROUGH 699 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 700 THROUGH 759 )
5	X-RAY DIFFRACTION	5	CHAIN 'A' AND (RESID 760 THROUGH 776 )
6	X-RAY DIFFRACTION	6	CHAIN 'B' AND (RESID 1 THROUGH 6 )
7	X-RAY DIFFRACTION	7	CHAIN 'B' AND (RESID 7 THROUGH 22 )
8	X-RAY DIFFRACTION	8	CHAIN 'B' AND (RESID 23 THROUGH 30 )
9	X-RAY DIFFRACTION	9	CHAIN 'B' AND (RESID 31 THROUGH 49 )
10	X-RAY DIFFRACTION	10	CHAIN 'B' AND (RESID 50 THROUGH 67 )
11	X-RAY DIFFRACTION	11	CHAIN 'B' AND (RESID 68 THROUGH 90 )
12	X-RAY DIFFRACTION	12	CHAIN 'C' AND (RESID 643 THROUGH 663 )
13	X-RAY DIFFRACTION	13	CHAIN 'C' AND (RESID 664 THROUGH 678 )
14	X-RAY DIFFRACTION	14	CHAIN 'C' AND (RESID 679 THROUGH 699 )
15	X-RAY DIFFRACTION	15	CHAIN 'C' AND (RESID 700 THROUGH 727 )
16	X-RAY DIFFRACTION	16	CHAIN 'C' AND (RESID 728 THROUGH 759 )
17	X-RAY DIFFRACTION	17	CHAIN 'C' AND (RESID 760 THROUGH 770 )
18	X-RAY DIFFRACTION	18	CHAIN 'D' AND (RESID 4 THROUGH 22 )
19	X-RAY DIFFRACTION	19	CHAIN 'D' AND (RESID 23 THROUGH 30 )
20	X-RAY DIFFRACTION	20	CHAIN 'D' AND (RESID 31 THROUGH 49 )
21	X-RAY DIFFRACTION	21	CHAIN 'D' AND (RESID 50 THROUGH 59 )
22	X-RAY DIFFRACTION	22	CHAIN 'D' AND (RESID 60 THROUGH 67 )
23	X-RAY DIFFRACTION	23	CHAIN 'D' AND (RESID 68 THROUGH 90 )
24	X-RAY DIFFRACTION	24	CHAIN 'E' AND (RESID 642 THROUGH 651 )
25	X-RAY DIFFRACTION	25	CHAIN 'E' AND (RESID 652 THROUGH 663 )
26	X-RAY DIFFRACTION	26	CHAIN 'E' AND (RESID 664 THROUGH 671 )
27	X-RAY DIFFRACTION	27	CHAIN 'E' AND (RESID 672 THROUGH 699 )
28	X-RAY DIFFRACTION	28	CHAIN 'E' AND (RESID 700 THROUGH 708 )
29	X-RAY DIFFRACTION	29	CHAIN 'E' AND (RESID 709 THROUGH 739 )
30	X-RAY DIFFRACTION	30	CHAIN 'E' AND (RESID 740 THROUGH 759 )
31	X-RAY DIFFRACTION	31	CHAIN 'E' AND (RESID 760 THROUGH 773 )
32	X-RAY DIFFRACTION	32	CHAIN 'F' AND (RESID 3 THROUGH 11 )
33	X-RAY DIFFRACTION	33	CHAIN 'F' AND (RESID 12 THROUGH 22 )
34	X-RAY DIFFRACTION	34	CHAIN 'F' AND (RESID 23 THROUGH 30 )
35	X-RAY DIFFRACTION	35	CHAIN 'F' AND (RESID 31 THROUGH 49 )
36	X-RAY DIFFRACTION	36	CHAIN 'F' AND (RESID 50 THROUGH 81 )
37	X-RAY DIFFRACTION	37	CHAIN 'F' AND (RESID 82 THROUGH 96 )
38	X-RAY DIFFRACTION	38	CHAIN 'G' AND (RESID 643 THROUGH 657 )
39	X-RAY DIFFRACTION	39	CHAIN 'G' AND (RESID 658 THROUGH 685 )
40	X-RAY DIFFRACTION	40	CHAIN 'G' AND (RESID 686 THROUGH 708 )
41	X-RAY DIFFRACTION	41	CHAIN 'G' AND (RESID 709 THROUGH 727 )
42	X-RAY DIFFRACTION	42	CHAIN 'G' AND (RESID 728 THROUGH 735 )
43	X-RAY DIFFRACTION	43	CHAIN 'G' AND (RESID 736 THROUGH 759 )
44	X-RAY DIFFRACTION	44	CHAIN 'G' AND (RESID 760 THROUGH 772 )
45	X-RAY DIFFRACTION	45	CHAIN 'H' AND (RESID 1 THROUGH 22 )
46	X-RAY DIFFRACTION	46	CHAIN 'H' AND (RESID 23 THROUGH 30 )
47	X-RAY DIFFRACTION	47	CHAIN 'H' AND (RESID 31 THROUGH 49 )
48	X-RAY DIFFRACTION	48	CHAIN 'H' AND (RESID 50 THROUGH 81 )
49	X-RAY DIFFRACTION	49	CHAIN 'H' AND (RESID 82 THROUGH 92 )

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