PDB-5ofi: PllA lectin, Fluorophore carbohydrate complex

ID or keywords:

Entry

Database: PDB / ID: 5ofi

Title

PllA lectin, Fluorophore carbohydrate complex

Components

PIIA

Keywords

SUGAR BINDING PROTEIN / PIIA / Complex / Lectin

Function / homology

Function and homology information

carbohydrate binding / metal ion binding
Similarity search - Function

Biological species

Photorhabdus luminescens (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Koehnke, J. / Sikandar, A.

Funding support

Germany, 1items

Citation

Journal: J. Biol. Chem. / Year: 2017
Title: Photorhabdus luminescens lectin A (PllA): A new probe for detecting alpha-galactoside-terminating glycoconjugates.
Authors: Beshr, G. / Sikandar, A. / Jemiller, E.M. / Klymiuk, N. / Hauck, D. / Wagner, S. / Wolf, E. / Koehnke, J. / Titz, A.

History

Deposition	Jul 11, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 4, 2017	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 2017	Group: Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.pdbx_database_id_PubMed ..._citation.journal_abbrev / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.2	Dec 13, 2017	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.3	Jan 17, 2024	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 / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5ofi.cif.gz	400.8 KB	Display	PDBx/mmCIF format
PDB format	pdb5ofi.ent.gz	330.8 KB	Display	PDB format
PDBx/mmJSON format	5ofi.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5ofi_validation.pdf.gz	1.8 MB	Display	wwPDB validaton report
Full document	5ofi_full_validation.pdf.gz	1.8 MB	Display
Data in XML	5ofi_validation.xml.gz	49.2 KB	Display
Data in CIF	5ofi_validation.cif.gz	68 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/of/5ofi ftp://data.pdbj.org/pub/pdb/validation_reports/of/5ofi	HTTPS FTP

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Related structure data

Related structure data	5oduC 5ofxC 5ofzC 1l7lS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5odu-2 5odu-4 5odu-3 4kue-1 4kue-2 4kuh-4 4kuh-1 6fqi-d 4pze-4 4pze-5 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

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

C: PIIA

A: PIIA

B: PIIA

D: PIIA

E: PIIA

F: PIIA

G: PIIA

H: PIIA

hetero molecules

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

1

C: PIIA

B: PIIA

E: PIIA

G: PIIA

hetero molecules

defined by author
Evidence: gel filtration, DLS
53.3 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: PIIA

D: PIIA

hetero molecules

F: PIIA

H: PIIA

hetero molecules

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

3

F: PIIA

H: PIIA

hetero molecules

A: PIIA

D: PIIA

hetero molecules

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

Unit cell

Length a, b, c (Å)	48.564, 134.331, 153.045
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	PIIA Mass: 12969.544 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Photorhabdus luminescens (bacteria) / Gene: plu2096 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q7N561
#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Formula: Ca
#3: Chemical	ChemComp-9TQ / 5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid Mass: 614.620 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₉H₃₀N₂O₁₁S
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 885 / 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: 2.41 Å³/Da / Density % sol: 48.99 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / Details: 0.15 M DL-Malic acid, 20% w/v PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.976251 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Nov 7, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976251 Å / Relative weight: 1
Reflection	Resolution: 2→48.56 Å / Num. obs: 65944 / % possible obs: 95.9 % / Redundancy: 4.8 % / R_merge(I) obs: 0.115 / Net I/σ(I): 8.2
Reflection shell	Resolution: 2→2.11 Å / Redundancy: 4.5 % / R_merge(I) obs: 0.423 / Mean I/σ(I) obs: 2.6 / Num. measured obs: 43402 / Num. unique all: 9603 / CC_1/2: 0.92 / R_pim(I) all: 0.213 / R_rim(I) all: 0.477 / % possible all: 97.1

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Processing

Software

Name	Version	Classification
PHENIX	(1.11.1_2575: ???)	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1L7L

1l7l

Resolution: 2→45.671 Å / SU ML: 0.21 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.79 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2264	3335	5.06 %
R_work	0.1762	-	-
obs	0.1787	65904	95.92 %

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→45.671 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7264	0	180	885	8329

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	7628
X-RAY DIFFRACTION	f_angle_d	0.681	10432
X-RAY DIFFRACTION	f_dihedral_angle_d	11.509	4420
X-RAY DIFFRACTION	f_chiral_restr	0.054	1156
X-RAY DIFFRACTION	f_plane_restr	0.005	1360

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 (%)
2-2.0286	0.2826	136	0.2299	2644	X-RAY DIFFRACTION	98
2.0286-2.0589	0.3078	141	0.2332	2608	X-RAY DIFFRACTION	98
2.0589-2.091	0.2702	134	0.2335	2591	X-RAY DIFFRACTION	97
2.091-2.1253	0.2693	128	0.2165	2498	X-RAY DIFFRACTION	92
2.1253-2.162	0.2745	110	0.208	2619	X-RAY DIFFRACTION	98
2.162-2.2013	0.2653	145	0.2088	2681	X-RAY DIFFRACTION	98
2.2013-2.2436	0.2753	159	0.2028	2578	X-RAY DIFFRACTION	98
2.2436-2.2894	0.2374	161	0.1931	2632	X-RAY DIFFRACTION	98
2.2894-2.3392	0.2143	141	0.195	2641	X-RAY DIFFRACTION	98
2.3392-2.3936	0.2458	158	0.1992	2598	X-RAY DIFFRACTION	98
2.3936-2.4534	0.2578	142	0.1999	2655	X-RAY DIFFRACTION	98
2.4534-2.5198	0.2425	130	0.1842	2635	X-RAY DIFFRACTION	98
2.5198-2.5939	0.2495	141	0.1878	2618	X-RAY DIFFRACTION	97
2.5939-2.6776	0.2488	125	0.1884	2617	X-RAY DIFFRACTION	96
2.6776-2.7733	0.2832	108	0.1816	2491	X-RAY DIFFRACTION	92
2.7733-2.8843	0.2472	133	0.1787	2654	X-RAY DIFFRACTION	97
2.8843-3.0156	0.2003	136	0.1821	2666	X-RAY DIFFRACTION	97
3.0156-3.1745	0.2135	155	0.1664	2611	X-RAY DIFFRACTION	97
3.1745-3.3734	0.2066	151	0.1604	2610	X-RAY DIFFRACTION	96
3.3734-3.6337	0.2111	134	0.1594	2629	X-RAY DIFFRACTION	95
3.6337-3.9992	0.2023	112	0.1485	2520	X-RAY DIFFRACTION	91
3.9992-4.5775	0.1896	151	0.132	2598	X-RAY DIFFRACTION	94
4.5775-5.7653	0.2038	163	0.1412	2588	X-RAY DIFFRACTION	93
5.7653-45.6829	0.2178	141	0.2066	2587	X-RAY DIFFRACTION	87

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	2.8332	1.3553	-0.1073	3.9431	-3.0092	7.1707	0.1675	0.2327	-0.5222	-0.127	0.1304	0.0851	0.6655	-0.1299	-0.2725	0.1954	-0.0318	-0.0487	0.2212	-0.0648	0.3337	11.5972	-9.9882	-37.3311
2	1.899	-0.0743	0.8474	2.6261	-1.4375	2.4923	-0.0325	0.4267	-0.0651	-0.1326	0.0732	0.0747	-0.0102	0.0185	-0.0612	0.1268	0.015	-0.0077	0.252	0.0038	0.181	16.9301	1.2836	-37.9343
3	4.8323	2.6223	-0.0791	3.9143	-1.5957	6.5296	0.3982	0.5606	-0.2329	0.1123	0.3201	0.8656	-0.4343	-1.1366	-0.5923	0.2104	0.0723	-0.0152	0.2726	0.0771	0.3973	8.1462	-1.2295	-29.1691
4	1.9314	-0.4076	1.217	1.1694	-1.3354	2.7972	0.023	0.1229	-0.299	-0.0047	0.1458	0.1739	0.0523	-0.2443	-0.1661	0.1616	0.0044	0.0065	0.2088	-0.0164	0.227	11.7627	-2.2761	-33.5992
5	1.1978	-0.2	0.5693	1.5084	-2.5633	6.8854	0.0346	0.0104	-0.2926	0.005	0.1816	0.1468	0.4512	-0.1404	-0.2456	0.168	0.0102	-0.0073	0.1392	-0.0094	0.2884	16.4547	-11.1961	-22.9206
6	1.515	-0.7801	1.0159	3.4763	-2.7631	3.3019	-0.1252	-0.2756	0.3283	0.1122	-0.0341	-0.2183	-0.2022	-0.1348	0.1883	0.2424	0.0339	-0.0054	0.3329	-0.1433	0.3489	14.8574	-26.0268	-40.8339
7	1.7855	-0.8114	-0.7322	3.461	-1.3965	5.7198	0.1384	0.0714	0.4568	-0.1219	0.0646	0.0128	-0.0077	-0.3002	-0.183	0.1546	0.0182	0.0031	0.245	-0.0436	0.23	17.7868	-27.5216	-53.4663
8	2.5039	0.7137	0.1865	4.2242	-1.065	1.5096	0.1226	-0.1641	-0.0229	0.1217	-0.2192	0.1384	-0.0177	0.0718	0.1309	0.148	-0.036	0.0062	0.3163	-0.0908	0.1765	21.2255	-41.7928	-33.3726
9	6.3222	-2.6937	3.1684	6.6277	-3.7446	2.6378	0.2674	-0.5011	0.1798	-0.014	-0.0201	0.859	0.1214	-1.0118	-0.2282	0.242	-0.0089	-0.0028	0.41	-0.0575	0.3151	11.4305	-35.2178	-48.5232
10	1.5035	0.5807	-0.244	0.7062	-1.0165	1.7585	0.0393	-0.0416	0.2143	0.0358	-0.0515	0.1278	-0.0472	-0.0667	0.0176	0.1734	0.002	0.0099	0.2898	-0.1155	0.2439	16.9497	-31.8567	-44.7987
11	1.7177	-0.24	-1.2033	4.4749	3.7258	3.6882	-0.0323	0.3093	-0.2804	-0.2297	-0.1644	0.038	0.0852	-1.3247	0.1335	0.2151	-0.0182	0.0063	0.3544	0.0501	0.3248	15.7918	-24.7078	-68.849
12	3.3069	-0.6017	0.5668	3.3828	-2.4917	2.5066	-0.0411	0.243	0.0238	0.1095	-0.03	0.0343	-0.1186	0.0673	0.0438	0.1611	-0.0156	0.0039	0.1477	-0.0432	0.1355	35.424	1.8002	-30.5245
13	1.6495	-0.1651	1.1423	3.143	-3.2447	5.4473	0.0772	1.0367	-0.3459	-0.2234	-0.2911	-0.0272	0.3216	0.5961	0.2244	0.1848	0.0039	-0.0015	0.3848	-0.0392	0.2026	35.41	-1.0934	-40.6101
14	1.1695	0.8062	-0.6515	2.466	-1.7147	2.1245	-0.0003	0.1046	-0.1911	0.0821	-0.0891	-0.0161	0.0527	0.0556	0.0767	0.1302	0.0174	-0.0101	0.1512	-0.0296	0.189	36.2177	-4.5652	-28.8975
15	1.5086	1.2926	-2.0493	6.0788	-2.1924	9.0684	-0.2505	0.1231	0.1057	-0.8001	0.1019	0.1179	-0.0194	-0.5192	0.0369	0.3423	0.0105	-0.0373	0.3381	-0.1074	0.1874	36.9646	-39.6366	-53.6864
16	1.3701	-0.4048	-0.6002	5.5227	-4.3147	4.0676	0.0474	-0.0239	0.1458	-0.1725	-0.3644	-0.1619	0.2304	0.3792	0.4194	0.1894	0.039	-0.0408	0.3001	-0.086	0.2385	44.7426	-34.0731	-51.6633
17	1.5874	0.3484	-0.0383	2.729	-2.6889	2.7191	0.0456	-0.1188	-0.0361	0.0884	-0.0067	0.0209	-0.0495	-0.0421	-0.0488	0.1817	0.0297	0.0043	0.2876	-0.107	0.1533	33.9927	-40.8615	-39.9654
18	1.3135	-1.144	0.5117	1.4744	-0.4825	4.1928	-0.0689	-0.4079	0.3991	0.3539	-0.0411	0.015	-0.1465	-0.1134	0.0845	0.1846	-0.0216	0.0056	0.3051	-0.1248	0.2087	35.1471	-37.8048	-32.4972
19	6.0704	1.5904	-3.6461	5.9706	-3.8993	6.6485	-0.0414	-0.1891	-0.0052	0.1564	-0.312	-0.6644	0.0779	0.9284	0.2327	0.2191	0.0089	-0.0176	0.3615	-0.0745	0.2416	44.8816	-29.5717	-45.1568
20	0.5345	0.9242	-0.7797	2.1865	-1.8961	1.6448	-0.0468	-0.0959	0.3376	0.0864	0.1337	0.0951	-0.0492	-0.2687	-0.1382	0.2317	0.0027	0.0019	0.3186	-0.0742	0.3147	33.7332	-26.5204	-48.6729
21	0.6844	-0.2001	0.0045	1.331	-1.4094	1.548	-0.0416	-0.1089	0.0753	-0.0918	-0.0763	-0.0795	0.0664	0.1135	0.1654	0.1893	0.0017	0.0015	0.3212	-0.0878	0.2225	44.6207	-37.5472	-42.4783
22	1.24	0.0098	0.303	3.5379	-4.3205	5.3831	0.0448	0.1622	0.0947	-0.5062	0.2166	0.384	0.4964	-0.1568	-0.1804	0.2195	-0.0055	-0.0083	0.3618	-0.0802	0.2262	33.9721	-35.4573	-52.4913
23	7.8609	-4.8509	2.6607	9.2714	-2.36	7.2553	-0.0648	0.1059	0.7163	-0.6421	-0.5267	-0.1688	-0.3141	-0.2118	0.5815	0.2862	0.0236	-0.0334	0.2627	-0.0757	0.3269	39.9856	-15.2504	-63.3247
24	3.3038	0.4982	-0.9797	4.5929	-1.5684	6.8263	0.2085	-0.1106	-0.0073	0.0861	-0.3192	-0.31	-0.8958	0.8543	0.1014	0.271	-0.0674	-0.0062	0.3344	-0.0135	0.3479	32.5807	-12.4632	-0.4851
25	4.1036	-0.5606	-0.5826	3.6042	1.1026	1.5864	-0.1304	-0.8879	0.4705	0.8458	0.1879	-0.0265	-0.2479	0.2658	-0.0729	0.5366	-0.0405	0.0028	0.2216	-0.1534	0.2084	28.4622	-9.8487	9.1594
26	3.1609	1.0319	2.4116	1.8792	0.2098	2.6652	-0.0989	-0.1748	0.9079	0.1363	0.1142	-0.0226	-0.6108	0.0502	0.0873	0.4169	0.0097	0.0721	0.159	-0.0713	0.3346	21.6755	-2.0493	-6.4254
27	2.8268	-0.8102	0.1803	2.3342	-0.5298	2.5831	-0.026	-0.1784	-0.137	0.2202	0.0465	0.059	-0.0462	0.1626	0.0178	0.219	-0.0018	0.0168	0.1242	0.0016	0.2296	26.8316	-20.0112	0.0345
28	2.8294	0.1141	-0.3224	2.9345	-0.3728	2.0814	-0.0616	-0.8459	-0.5769	0.534	-0.0066	0.2478	0.2188	-0.0595	0.0071	0.4271	0.0696	0.1138	0.3034	0.1213	0.2925	21.2121	-26.3035	12.0327
29	6.6357	-0.3249	1.3514	3.8096	0.0846	0.2825	-0.0073	-0.826	0.5512	0.8746	0.3252	0.1034	-0.6738	-0.0984	0.0113	0.4696	0.0853	0.1599	0.1625	-0.0668	0.3243	18.2459	-9.0274	3.7629
30	1.5938	-0.5549	0.1	1.9228	-1.3635	1.5009	0.0594	0.1667	0.2019	-0.1141	-0.0607	0.1642	-0.156	-0.0447	-0.1687	0.2326	0.0315	0.0195	0.1139	0.0211	0.2365	19.7766	-15.3222	-6.493
31	1.9612	-0.7312	0.0011	2.0314	-1.0589	0.7634	-0.0489	-0.4084	0.169	0.3819	0.1548	0.0908	-0.4805	-0.1364	-0.1102	0.4136	0.041	0.078	0.2186	-0.0644	0.2515	22.4788	-11.7938	9.2103
32	1.9829	-1.9852	1.7896	8.7329	-7.5841	6.6375	0.2038	-0.0521	-0.0277	0.3224	0.1148	0.1933	-0.5048	0.6227	-0.1076	0.2685	0.0281	0.0347	0.1737	-0.0539	0.2429	29.3902	-15.4303	-1.9369
33	8.1121	-4.2062	7.4499	3.8135	-3.5329	8.9763	-0.4918	0.2088	0.2229	0.407	0.0574	0.2424	-0.8038	-0.0198	0.5517	0.2758	0.0342	0.0625	0.1693	0.0192	0.2463	17.5047	0.2124	-17.512
34	5.3823	0.41	-0.3272	6.9215	3.0657	8.3211	-0.0499	-0.2686	0.1144	0.3059	-0.2528	0.4087	0.1874	-1.015	0.1978	0.239	-0.0011	0.0616	0.2603	-0.0231	0.2604	36.866	24.4964	-1.0265
35	4.9202	0.2896	-0.716	6.2998	3.0397	7.9199	-0.1862	0.439	0.1811	-0.7999	0.0183	0.4385	-0.6134	-0.5394	-0.0658	0.2968	-0.0148	-0.0086	0.242	-0.0227	0.1758	40.6752	27.7905	-10.6942
36	6.6294	0.7718	5.379	5.1687	1.9154	4.6906	-0.5418	0.1957	0.0479	-0.1181	0.3285	-0.2013	-0.857	0.2954	0.1918	0.249	-0.0348	0.0252	0.2072	0.0404	0.1943	47.394	34.9774	5.2121
37	2.3081	1.6595	1.7709	4.1007	4.6608	6.5685	-0.1698	0.0055	-0.262	-0.084	0.0525	-0.106	-0.0471	-0.1285	0.2199	0.2228	-0.0187	0.0667	0.2233	0.0229	0.243	42.8717	17.2871	-1.9771
38	3.7868	2.4072	1.6909	3.5056	3.8812	5.4678	-0.0357	0.6055	-0.4074	-0.4373	0.1019	-0.3299	0.1673	0.0192	-0.0538	0.3206	-0.048	0.0796	0.3248	-0.1153	0.3078	45.2781	10.9326	-15.0074
39	1.5452	-1.619	-1.131	2.7005	-0.6822	4.8255	0.1781	0.1422	-0.514	-0.5005	-0.1066	-0.6468	0.0542	0.6102	0.0112	0.3323	-0.0573	0.1268	0.3815	-0.1136	0.3934	53.0974	13.2187	-13.6039
40	6.3371	-0.0551	1.0782	7.1983	5.4957	7.2372	-0.0724	0.3777	0.1937	-1.1158	-0.0702	-0.2561	-0.5916	-0.3283	0.3121	0.3188	-0.0308	0.0575	0.2649	-0.0004	0.1951	50.9059	28.696	-5.3035
41	1.4156	-0.0617	0.0625	0.7064	0.2383	2.1572	-0.0897	0.1675	-0.12	-0.1056	0.0861	-0.0233	0.0541	0.067	0.0524	0.2122	-0.037	0.0442	0.2172	-0.0238	0.2289	47.7068	24.7213	-5.8522
42	1.3301	0.3548	-0.1517	1.2339	1.6267	4.2113	-0.0881	-0.115	-0.2007	0.0435	-0.2128	0.0963	0.3699	-0.4692	0.1592	0.2619	-0.0323	0.0288	0.2307	-0.0292	0.2412	40.1414	21.6739	0.2374
43	2.2929	-3.2708	2.0915	4.8323	-3.4306	9.8383	-0.4425	-1.2682	0.641	0.2333	-0.1274	-0.2561	-0.738	-0.7548	0.6745	0.3142	-0.0157	0.0075	0.3422	-0.0623	0.2252	51.768	37.0012	16.3867
44	0.0264	0.0391	-0.2323	2.9096	-0.6344	2.3759	-0.2931	0.314	-0.3331	-0.1233	0.0987	-0.0167	0.515	-0.5389	-0.0005	0.3153	-0.0801	0.0324	0.2196	-0.0315	0.4521	18.8018	-34.9918	-12.7235
45	3.0992	1.2687	1.307	2.6354	-0.5298	1.1868	-0.1125	0.5732	-0.6136	-0.4245	-0.0687	-0.0332	0.6159	-0.1667	0.2011	0.3426	-0.0048	0.0256	0.1882	-0.0682	0.4208	28.3617	-27.2234	-24.5795
46	0.7586	-0.1573	0.2323	1.6574	-0.4953	1.0182	-0.122	-0.0902	-0.5442	0.0927	-0.2665	0.0613	0.1426	0.1311	0.0079	0.2755	-0.0068	0.0644	0.0442	0.0467	0.3934	22.403	-27.8309	-5.625
47	0.3599	-0.6443	0.4621	1.7958	-0.5431	0.7278	-0.1604	-0.2829	-0.6737	0.6395	0.0539	0.1072	0.2104	-0.0605	0.1352	0.4446	0.0389	0.1284	-0.0482	0.1928	0.6109	27.665	-37.4145	4.1868
48	1.8087	0.2981	-0.2775	0.887	-1.1221	1.4402	-0.3265	0.1042	-0.7512	-0.3312	0.0041	-0.0155	0.9792	0.0066	-0.2135	0.4714	-0.008	0.1838	0.0386	-0.0573	0.543	31.0792	-34.8609	-14.6798
49	0.1528	0.2949	-0.3784	2.003	-1.4259	1.7554	0.001	0.2103	-0.331	0.0144	-0.0014	0.165	0.224	-0.0163	0.0419	0.2644	-0.0324	0.0658	0.0723	-0.0458	0.4747	27.6222	-34.06	-10.9242
50	0.275	0.3945	-0.5031	4.1432	-3.4164	3.6977	0.1218	-0.0289	-0.121	0.1649	0.1439	0.747	0.1034	-0.2829	-0.2515	0.2816	-0.0298	0.066	0.1592	-0.0195	0.3852	19.9437	-27.2715	-10.6585
51	2.3501	1.7105	-1.5481	3.3919	-2.2396	2.0436	-0.2546	0.2001	-0.1872	-0.5621	0.1111	-0.1773	0.309	-0.2443	0.1316	0.3017	0.0227	0.0371	0.2147	-0.0363	0.3249	32.3023	-17.7904	-30.2072
52	2.374	1.274	-0.6809	0.7463	-0.7668	3.8569	0.0771	-0.3244	-0.2424	-0.1514	0.0296	-0.5731	0.1293	0.6852	0.0647	0.241	0.0271	-0.0426	0.44	0.1025	0.5266	53.2565	7.6308	10.8945
53	1.9577	0.9881	-0.8928	1.3905	0.1397	5.1065	-0.1416	-0.5196	-0.3573	-0.0811	0.2214	-0.7372	0.6301	0.2341	0.2048	0.4078	0.1169	0.0693	0.3007	0.0525	0.6756	49.7374	-2.5813	9.6919
54	3.8569	-1.3118	-3.4562	2.2207	1.2746	7.7349	-0.3343	-0.5933	-0.2549	0.2714	0.2119	0.0745	0.5164	0.3123	0.0791	0.2441	0.055	0.0556	0.3106	0.0913	0.357	43.728	11.1184	15.9866
55	2.6258	1.5175	2.4082	3.0364	-0.5842	5.1085	0.2061	0.6332	-0.7603	-0.4052	0.1275	-0.2194	0.5162	0.6131	-0.3359	0.2789	-0.0005	0.0783	0.3513	-0.1867	0.5179	48.9827	-1.131	-8.1893
56	3.008	1.9786	2.3264	4.1151	-0.4581	4.6374	0.2508	0.2851	-0.2364	-0.0672	0.1898	0.1424	0.1572	-0.0597	-0.3612	0.3373	-0.046	0.0873	0.2089	-0.0659	0.4974	41.1349	1.6073	-5.7628
57	1.2633	0.623	2.0201	2.8236	0.3092	3.4213	-0.1955	-0.4169	-1.0603	0.3734	0.309	0.2217	0.7288	-0.3694	-0.1774	0.4212	-0.0024	0.1528	0.2863	0.1508	0.6931	39.0235	1.7761	11.9884
58	1.3339	-0.4357	0.0406	2.5918	1.2519	3.1809	-0.1555	-0.3145	-0.7497	0.117	0.2344	0.0212	0.4642	-0.0622	-0.0629	0.2465	-0.0119	0.0978	0.2494	0.082	0.5436	43.1179	2.6643	7.9023
59	1.4153	-0.1873	-0.207	3.3038	2.6064	5.5475	-0.1159	-0.3499	-0.1835	-0.1775	0.342	-0.4865	-0.0674	0.7864	-0.2923	0.2633	0.035	0.0689	0.3534	0.0437	0.4249	49.5914	11.3454	9.8243
60	6.1819	-6.1192	-6.2232	6.0829	6.1494	6.26	-0.6581	-1.0611	-0.2767	0.5974	0.5865	0.2166	0.5119	1.2784	0.0748	0.2486	0.0479	0.0462	0.5466	0.1133	0.2869	37.356	18.3435	28.3825

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'C' and (resid 2 through 19 )
2	X-RAY DIFFRACTION	2	chain 'C' and (resid 20 through 63 )
3	X-RAY DIFFRACTION	3	chain 'C' and (resid 64 through 74 )
4	X-RAY DIFFRACTION	4	chain 'C' and (resid 75 through 106 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 107 through 122 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 2 through 19 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 20 through 33 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 34 through 63 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 64 through 74 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 75 through 116 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 117 through 122 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 2 through 43 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 44 through 74 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 75 through 122 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 2 through 9 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 10 through 26 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 27 through 43 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 44 through 63 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 64 through 74 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 75 through 84 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 85 through 106 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 107 through 116 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 117 through 122 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 2 through 9 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 10 through 19 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 20 through 26 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 27 through 37 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 38 through 63 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 64 through 74 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 75 through 84 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 85 through 104 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 105 through 116 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 117 through 122 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 2 through 9 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 10 through 19 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 20 through 26 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 27 through 37 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 38 through 52 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 53 through 63 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 64 through 74 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 75 through 104 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 105 through 116 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 117 through 122 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 2 through 19 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 20 through 26 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 27 through 37 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 38 through 63 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 64 through 74 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 75 through 104 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 105 through 116 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 117 through 122 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 2 through 9 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 10 through 19 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 20 through 33 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 34 through 43 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 44 through 63 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 64 through 74 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 75 through 106 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 107 through 116 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 117 through 122 )

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