PDB-3tyf: Crystal structure of a CD1d-lysophosphatidylcholine reactive iNKT TCR

ID or keywords:

Entry

Database: PDB / ID: 3tyf

Title

Crystal structure of a CD1d-lysophosphatidylcholine reactive iNKT TCR

Components

iNKT Cell Receptor Alpha Chain
iNKT Cell Receptor Beta Chain

Keywords

IMMUNE SYSTEM / Immunoglobulin-like / Antigen recognition / CD1d / Membrane

Function / homology

Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta

Function and homology information

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.806 Å

Authors

Lopez-Sagaseta, J. / Adams, E.J.

Citation

Journal: Embo J. / Year: 2012
Title: Lysophospholipid presentation by CD1d and recognition by a human Natural Killer T-cell receptor.
Authors: Lopez-Sagaseta, J. / Sibener, L.V. / Kung, J.E. / Gumperz, J. / Adams, E.J.

History

Deposition	Sep 24, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 25, 2012	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3tyf.cif.gz	352.9 KB	Display	PDBx/mmCIF format
PDB format	pdb3tyf.ent.gz	301.1 KB	Display	PDB format
PDBx/mmJSON format	3tyf.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	3tyf_validation.pdf.gz	476 KB	Display	wwPDB validaton report
Full document	3tyf_full_validation.pdf.gz	495.8 KB	Display
Data in XML	3tyf_validation.xml.gz	34.6 KB	Display
Data in CIF	3tyf_validation.cif.gz	45.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ty/3tyf ftp://data.pdbj.org/pub/pdb/validation_reports/ty/3tyf	HTTPS FTP

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Related structure data

Related structure data	3tzvC 3u0pC C: citing same article (ref.)
Similar structure data	2eyr-d 6ovo-d 3utp-1 6q3s-2 3dx9-2 6fr9-d 6fup-d 3qjh-1 6eh6-d 6fr4-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) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: iNKT Cell Receptor Alpha Chain

B: iNKT Cell Receptor Beta Chain

C: iNKT Cell Receptor Alpha Chain

D: iNKT Cell Receptor Beta Chain

hetero molecules

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

1

A: iNKT Cell Receptor Alpha Chain

B: iNKT Cell Receptor Beta Chain

hetero molecules

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

2

C: iNKT Cell Receptor Alpha Chain

D: iNKT Cell Receptor Beta Chain

hetero molecules

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

Unit cell

Length a, b, c (Å)	64.602, 65.755, 66.993
Angle α, β, γ (deg.)	103.89, 106.32, 100.84
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	C
1	2	B
2	2	D

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID	Auth seq-ID
1	1	1	CHAIN A AND (RESSEQ 1:95 )	A	1 - 95
2	1	1	CHAIN C AND (RESSEQ 1:95 )	C	1 - 95
1	1	2	CHAIN B AND (RESSEQ 3:55 )	B	3 - 55
2	1	2	CHAIN D AND (RESSEQ 3:55 )	D	3 - 55

NCS ensembles :

ID
1
2

#1: Protein	iNKT Cell Receptor Alpha Chain Mass: 23598.057 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Production host: Escherichia coli (E. coli)
#2: Protein	iNKT Cell Receptor Beta Chain Mass: 29183.504 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Production host: Escherichia coli (E. coli)
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 36 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 80

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Sample preparation

Crystal	Density Matthews: 2.42 Å³/Da / Density % sol: 49.07 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 0.1 M Hepes, 17% PEG 4000, 0.1 M BaCl2, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.03322 Å
Detector	Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Aug 15, 2010
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.03322 Å / Relative weight: 1
Reflection	Resolution: 2.8→20.019 Å / Num. obs: 22562 / B_iso Wilson estimate: 44.96 Å²
Reflection shell	Resolution: 2.8→2.9338 Å

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Processing

Software

Name	Version	Classification
PHENIX	1.7_650	refinement
PDB_EXTRACT	3.1	data extraction
HKL-2000		data collection
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.806→20 Å / Occupancy max: 1 / Occupancy min: 0 / FOM work R set: 0.7642 / SU ML: 0.4 / σ(F): 0.1 / Phase error: 30.6 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2721	1159	5.14 %	RANDOM
R_work	0.2172	-	-	-
obs	0.22	22562	93.66 %	-

Solvent computation

Shrinkage radii: 0.72 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 25.498 Å² / k_sol: 0.307 e/Å³

Displacement parameters

B_iso max: 191.96 Å² / B_iso mean: 58.5629 Å² / B_iso min: 9.71 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-4.2116 Å²	-1.2878 Å²	2.4205 Å²
2-	-	1.8677 Å²	9.8101 Å²
3-	-	-	2.3439 Å²

Refinement step

Cycle: LAST / Resolution: 2.806→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6862	0	54	36	6952

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	7084
X-RAY DIFFRACTION	f_angle_d	0.776	9603
X-RAY DIFFRACTION	f_chiral_restr	0.052	1056
X-RAY DIFFRACTION	f_plane_restr	0.005	1244
X-RAY DIFFRACTION	f_dihedral_angle_d	13.95	2528

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	732	X-RAY DIFFRACTION	POSITIONAL	0.021
1	2	C	732	X-RAY DIFFRACTION	POSITIONAL	0.021
2	1	B	431	X-RAY DIFFRACTION	POSITIONAL	0.067
2	2	D	431	X-RAY DIFFRACTION	POSITIONAL	0.067

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 8

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.806-2.9338	0.4292	117	0.3196	2299	2416	80
2.9338-3.088	0.3448	140	0.2764	2548	2688	90
3.088-3.2807	0.291	132	0.24	2696	2828	94
3.2807-3.5327	0.2949	149	0.2309	2731	2880	96
3.5327-3.8858	0.262	142	0.2084	2786	2928	97
3.8858-4.4428	0.2684	155	0.1766	2778	2933	98
4.4428-5.5773	0.2113	154	0.1729	2808	2962	98
5.5773-20.0195	0.2643	170	0.2392	2757	2927	97

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	0.2948	0.0492	-0.0981	0.0451	-0.0351	0.0414	0.215	0.051	-0.0738	-0.1449	0.0293	-0.0347	0.0138	-0.0335	0.351	0.2914	-0.0507	0.0092	0.1507	-0.201	0.1847	-12.3778	-20.9032	2.2415
2	0.1514	-0.0673	0.1794	0.2501	0.0023	0.1706	-0.0179	-0.2302	-0.0036	0.1717	0.2129	-0.0294	0.1057	-0.2366	0.1302	0.2825	-0.1255	-0.0966	0.3814	0.0548	0.3618	-18.8786	-26.1175	8.371
3	0.0408	-0.0169	0.0522	0.0437	-0.0366	0.0546	0.0416	0.1717	-0.0447	0.1296	0.0794	0.5834	0.2891	-0.3875	0.0125	0.3816	-0.1061	-0.0963	0.4887	0.0303	0.5242	-24.7425	-21.8286	7.6278
4	0.1192	0.1395	-0.1239	0.5507	0.0432	0.1463	0.1343	0.0566	-0.2704	-0.1209	0.243	0.1293	0.2199	-0.2158	0.2355	0.344	-0.0494	-0.16	0.2528	-0.0268	0.3794	-15.2692	-30.1816	7.2626
5	0.0721	-0.045	-0.01	0.4878	0.203	0.3035	-0.0669	-0.1089	-0.052	-0.3627	-0.0149	0.0823	-0.0906	-0.0449	-0.0877	0.6141	-0.2284	0.0381	0.4186	0.0126	0.227	1.4365	1.297	24.9607
6	0.0029	0.0039	-0.0051	0.0033	-0.01	0.0072	-0.1063	-0.0211	0.0502	0.0141	0.0418	-0.0492	0.1045	0.0133	-0.0001	0.5595	-0.0194	0.0856	0.4079	0.1086	0.2982	7.7067	-2.2801	24.266
7	0.0041	-0.0096	0.0105	0.0452	-0.0481	0.037	-0.2367	0.2016	0.1045	0.0834	0.1836	-0.0244	-0.1602	-0.269	-0.0003	0.5914	-0.0474	-0.1177	0.4778	-0.0275	0.3722	5.328	-4.6405	13.9027
8	0.0855	-0.0503	0.0893	0.326	-0.1281	0.31	-0.2845	0.1865	-0.0394	-0.0536	0.2688	0.0777	-0.1089	0.1113	0.4409	0.2421	-0.066	-0.0768	0.3145	-0.0087	0.1298	0.0077	-5.6261	22.502
9	0.0037	0.0059	0.0002	0.0078	0.0037	0.0063	-0.0815	-0.0843	0.0227	-0.0489	0.058	-0.0929	-0.0335	0.0155	0.0001	0.3957	-0.1262	-0.0037	0.7523	0.2375	0.5723	-11.0345	-34.8158	28.0995
10	0.0113	-0.0075	0.0197	0.0089	0.0049	0.0294	-0.0522	-0.3437	-0.4879	-0.0396	0.1429	-0.0462	0.1933	0.0094	-0	0.5032	0.074	-0.1057	0.3759	0.0889	0.6548	4.4519	-38.4931	25.0562
11	0.0345	0.0464	-0.1035	0.0682	-0.1495	0.3141	0.1	-0.1475	-0.2029	-0.0191	0.0453	0.1651	0.1517	-0.1512	0.2294	0.6393	-0.2539	-0.2269	0.3583	0.3113	0.7417	-13.8665	-40.5827	22.1647
12	0.0073	-0.0008	0.0085	0.0006	-0.0015	0.0082	0.0913	-0.0339	-0.0211	-0.0123	0.1018	-0.0163	0.009	0.0797	-0.0008	0.994	-0.2194	-0.0847	0.5713	0.0075	0.764	-3.3864	-31.3748	10.1062
13	0.1344	-0.0528	-0.1436	0.0202	0.0542	0.1449	0.1211	-0.0633	0.0158	-0.1464	0.0265	-0.0492	0.0269	-0.0355	0.08	0.8271	-0.4267	-0.2971	0.37	0.4854	0.8366	-12.2786	-47.2601	16.2146
14	0.0337	-0.0033	-0.0107	0.0719	-0.0235	0.0171	0.0022	-0.0119	-0.015	-0.0932	-0.0234	-0.0292	0.0857	0.0161	0.1294	0.5861	-0.0917	-0.184	0.294	0.3987	1.146	-6.1212	-48.5634	20.4099
15	0.0899	-0.0632	-0.1305	0.1154	0.106	0.1893	-0.117	-0.0456	-0.0398	-0.0076	-0.0277	0.0507	0.2107	-0.0619	-0.2338	0.7109	-0.293	-0.2416	0.5753	0.411	0.8582	-10.6462	-46.2568	27.0363
16	0.0014	-0.002	-0.0019	0.002	0.0017	0.0011	0.092	-0.0141	-0.0685	-0.0251	0.0582	-0.0299	0.0322	-0.0019	0.0003	1.063	-0.0205	0.3074	0.4247	-0.1457	1.0271	6.9202	-43.8499	17.1652
17	0.5895	0.1576	0.1607	0.0931	0.041	0.3361	0.0725	0.0165	0.0025	-0.106	0.0966	0.0042	0.2523	-0.3035	-0.2416	0.705	-0.2284	-0.1312	0.1775	0.09	0.4117	-12.1714	-37.5605	17.6838
18	0.3259	-0.1608	-0.2171	0.2224	0.2702	0.3212	0.0149	-0.1334	-0.0197	0.1154	0.1166	0.1342	0.0823	-0.0452	0.1091	0.425	-0.1113	-0.0958	0.3132	0.1544	0.3112	-15.0696	-34.3072	19.2569
19	0.0148	-0.0032	0.0096	0.0385	-0.0266	0.0162	-0.1459	-0.1746	-0.1515	-0.0811	0.2217	-0.1173	0.0384	0.2598	0	0.4389	0.0144	0.1888	0.4002	-0.0306	0.386	13.0156	-31.3703	23.285
20	0.9698	-0.676	0.0818	0.6663	0.2807	0.5814	-0.2086	0.0597	-0.1711	-0.0493	-0.0448	-0.0687	-0.094	-0.0964	-0.2937	0.2603	0.185	0.0088	0.1779	-0.1658	0.2247	7.8943	-7.0549	33.3806
21	0.2682	-0.037	-0.0392	0.7684	-0.1726	0.2646	-0.0227	-0.0575	0.0626	0.1502	-0.0929	-0.1281	-0.2896	0.3127	-0.1188	0.3117	0.014	-0.0021	0.1298	-0.0172	0.0897	2.1672	-1.9148	29.7793
22	0.5583	0.4445	-0.3816	0.4234	-0.1941	0.3526	-0.1732	0.1529	-0.1624	-0.3107	0.0397	-0.3598	-0.1614	-0.0418	-0.4732	0.1929	0.0685	0.0389	0.0246	-0.1665	0.0882	-1.5191	-16.9455	30.999
23	0.3396	-0.1943	0.0995	0.2355	0.1345	0.3403	-0.0187	-0.0265	-0.0455	-0.1465	-0.126	-0.1133	-0.1482	0.1557	-0.2816	0.7462	-0.1032	0.3297	0.3696	0.0143	0.4345	12.2509	-19.6741	17.7112
24	0.2798	0.2072	-0.1517	0.1829	0.0521	0.4089	-0.253	0.1965	-0.071	-0.1148	-0.0245	-0.1013	-0.1633	-0.017	-1.0305	0.2821	0.0658	0.0147	-0.0733	-0.2839	-0.1499	-0.0091	-8.7767	35.1245
25	0.1028	-0.131	0.0012	0.1588	-0.0441	0.2126	-0.178	-0.0088	-0.2797	-0.1253	-0.0797	-0.3409	0.1198	0.0886	-0.38	0.1675	0.1811	0.0955	0.3672	-0.039	0.3598	15.381	-33.3565	32.721
26	0.4219	0.2475	0.1774	0.8595	0.0556	0.4776	0.0344	-0.0369	-0.1468	-0.0013	-0.0505	-0.0807	0.0874	0.0833	-0.026	0.392	0.01	-0.0323	0.3146	-0.0326	0.0078	4.6928	-9.0261	40.3592
27	0.5659	-0.0282	-0.9618	0.1716	0.0371	1.6598	-0.2967	0.1064	0.115	0.154	-0.1606	0.1677	0.3314	0.0753	-0.3972	0.122	0.0275	-0.0974	0.351	-0.0945	0.3271	-13.109	-8.3804	-0.6347
28	0.4802	0.0652	-0.5788	0.0092	-0.058	0.6876	0.2519	0.1342	0.3717	-0.1733	0.3586	0.3168	-0.2449	-0.3808	0.1444	0.1619	0.1207	-0.0303	0.422	0.14	0.4609	-19.5429	2.1306	-3.9296
29	0.6728	0.0909	0.4146	0.8026	0.5724	0.5979	0.1913	0.1949	-0.0893	-0.0949	0.1744	-0.1978	0.017	0.206	0.5646	-0.0112	-0.0336	-0.1365	0.388	0.2228	0.3335	-17.6802	-0.4737	-12.4033
30	0.0033	-0.0184	0.0299	0.2503	-0.3014	0.3743	-0.052	-0.1994	0.2319	-0.1573	-0.1985	0.2366	0.1691	-0.1417	0.0032	0.1962	0.0206	0.0588	0.5257	0.014	0.5946	-24.0472	-3.8991	-5.3429
31	0.1736	0.113	-0.1814	0.0803	-0.1358	0.2445	0.0418	0.1676	0.3157	-0.2481	0.1831	0.3849	-0.236	-0.1587	0.0259	0.1404	0.0263	-0.0361	0.2906	0.0035	0.2339	-14.2437	-1.2066	-7.8103
32	0.0591	-0.025	-0.0113	0.026	-0.0377	0.1137	0.0647	-0.0714	-0.0941	0.0308	0.0158	-0.0683	0.0222	0.0015	0.111	0.167	-0.1176	-0.0518	0.3254	0.1968	0.6391	-17.7715	14.174	-3.2023
33	0.2017	0.092	0.3305	0.0397	0.1316	0.7431	0.1346	0.2096	0.0506	0.1623	0.2041	-0.0448	0.1948	-0.1418	0.1571	0.3257	0.021	0.0158	0.3053	0.123	0.4907	-8.4164	-6.0182	-2.0607
34	0.0049	0.0005	0.0017	0.0034	-0.0035	0.0027	-0.0966	0.0305	-0.009	-0.0203	-0.0243	0.0303	0.0913	-0.0803	-0	0.4684	0.003	-0.0821	0.3504	-0.2119	0.7015	-2.657	-26.9153	-10.1113
35	0.043	-0.0685	-0.0386	0.1749	0.2478	0.5658	-0.072	-0.1652	-0.1178	-0.1153	0.2932	0.0763	0.152	0.1212	0.2815	0.461	0.1784	0.169	0.5127	0.192	0.4494	17.717	-24.09	-7.5001
36	0.0033	0.0183	-0.0053	0.1024	-0.0329	0.0358	-0.0262	0.0051	-0.0129	-0.0007	-0.0206	-0.0383	0.0285	0.0302	-0.078	0.4131	0.0297	-0.0398	0.2747	0.3007	0.4376	19.9112	-19.8677	-3.9453
37	0.002	-0.0025	0.0027	0.0053	-0.0035	0.0037	-0.0357	0.0264	-0.0388	0.0033	0.3235	0.0672	0.0424	-0.0271	0.0002	0.4588	-0.105	0.0285	0.266	-0.0094	0.4547	6.2646	-25.0498	-4.7435
38	0.0808	0.0454	-0.0502	0.0489	-0.0199	0.0337	0.0193	0.0341	0.0134	-0.0104	-0.0057	0.0978	-0.0301	-0.1095	0.001	0.2882	0.2364	0.0958	0.6511	0.003	0.7579	0.6773	-22.4074	0.6082
39	0.0396	-0.0029	0.0066	0.0271	-0.004	0.0026	-0.0326	0.0423	-0.0188	-0.006	-0.0635	0.0094	-0.0165	-0.0181	-0	0.6926	-0.109	0.1116	0.7178	-0.1051	0.8354	8.7719	-13.5307	5.8875
40	0.0176	-0.0417	0.0151	0.2163	-0.1168	0.0696	-0.0137	-0.0588	0.0224	0.0348	-0.079	-0.0416	0.0991	0.099	-0.0702	0.6352	0.0017	-0.2804	0.5385	0.1469	0.325	17.6726	-13.3865	6.4829
41	0.1204	0.0151	-0.1394	0.015	0.0608	0.6889	-0.0568	0.1039	0.0365	0.0238	0.1434	0.0968	0.0021	-0.1276	0.0166	0.4343	0.0157	-0.0952	0.2235	-0.002	0.4674	5.2101	-17.0382	-9.0105
42	0.0108	-0.0098	-0.0091	0.0082	0.0064	0.0048	-0.0087	0.0976	0.1353	0.017	0.2935	-0.1243	0.0785	-0.0905	0.0001	0.3773	-0.1212	0.0417	0.4628	0.0301	0.3342	3.0607	-21.9099	-16.2596
43	0.1211	0.0258	-0.0642	0.0687	0.1794	0.6328	-0.0612	0.078	-0.0994	0.0403	-0.0478	0.1069	0.0964	-0.183	-0.0139	0.3685	0.0189	-0.0605	0.1531	0.0068	0.3076	18.5099	-15.6678	0.0657
44	0.0193	-0.0014	0.006	-0.0002	0	0.008	0.0306	-0.036	0.0628	-0.0047	0.0978	-0.0552	-0.0312	0.0682	-0.0002	0.5938	0.0691	-0.1886	0.1903	0.0298	0.6897	23.6864	-22.2216	4.3488
45	0.2161	0.0247	-0.041	0.0462	0.0347	0.0412	-0.2744	0.0241	-0.1212	0.2285	-0.2043	-0.1547	-0.0003	0.0263	-0.0076	0.7551	0.0493	-0.138	0.6693	0.1195	0.3824	11.3377	-24.9277	5.5491
46	0.0388	-0.0183	0.0313	0.013	0.0127	0.1846	-0.1445	-0.0076	-0.0712	0.0627	-0.0754	0.1527	0.1126	-0.0972	-0.0007	0.6226	0.0375	0.1189	0.2159	-0.1071	0.6407	11.4304	-33.128	-1.0177
47	0.0268	0.0208	0.0136	0.0165	0.0105	0.0059	0.0084	0.1694	-0.0116	-0.0111	0.0119	-0.0168	0.0714	0.0259	0.0141	0.2888	0.1187	0.0878	0.5285	0.1835	0.287	-0.1029	10.8346	-18.4553
48	0.629	0.3373	0.4788	0.4031	0.0681	0.5459	0.0057	0.2458	-0.0969	-0.0447	0.2848	-0.0812	-0.0597	-0.0785	0.2438	0.1308	0.0335	0.0633	0.3603	0.0317	0.3521	10.2601	15.3496	-6.843
49	0.3442	0.1125	-0.1426	0.2289	-0.2694	0.3241	0.0659	-0.1221	0.0798	0.1734	0.0413	0.0122	-0.2211	-0.1051	0.0771	0.5418	-0.0518	-0.0518	0.6262	0.3291	0.4151	-6.6677	16.2665	-19.6335
50	0.0882	-0.0106	0.0718	0.1251	0.1372	0.4462	0.1428	-0.0709	0.0587	-0.0419	0.2358	0.1911	-0.0377	-0.1568	0.4291	0.2828	0.0293	0.1117	0.259	0.2076	0.5422	-5.0844	10.809	-4.1876
51	0.1053	-0.1063	0.0781	0.427	-0.2799	0.1815	-0.0233	-0.0483	-0.0082	0.0331	0.0126	0.0672	0.0023	-0.0179	-0.0966	0.0331	0.084	0.1916	0.3096	0.2577	0.9424	-8.2876	18.2458	-5.1609
52	0.1165	-0.0997	0.0825	0.087	-0.056	0.1186	-0.039	-0.1028	0.029	-0.0211	-0.0009	0.1057	-0.02	0.0044	-0.1148	0.2843	-0.0698	-0.1344	0.745	0.6288	0.8637	-10.5795	25.5228	-11.0185
53	0.4359	0.2988	-0.4321	0.2188	-0.2703	0.6736	0.2371	0.3257	0.573	0.2288	0.2113	0.6579	-0.1547	-0.332	0.6469	0.2869	0.0216	0.1605	0.0692	0.3497	0.3479	1.0488	19.4415	-8.2598
54	0.0749	-0.0414	-0.0392	0.025	0.0252	0.0228	-0.0352	0.0061	-0.0125	-0.0268	-0.0092	-0.0196	0.0272	-0.0023	-0.1924	0.2133	-0.0299	0.0029	0.3772	0.3963	0.6563	-17.587	13.4905	-15.9776
55	0.4524	-0.0406	-0.1074	0.5468	-0.2802	0.9282	0.059	-0.0167	0.2366	0.0724	0.2706	0.1198	-0.0399	-0.175	0.6794	-0.009	0.2131	-0.0261	0.177	0.0928	0.1455	7.6415	9.8362	-4.5593
56	1.3575	0.0489	-0.1788	0.2678	-0.0733	2.2417	-0.5254	-0.0563	-0.2269	-0.2036	-0.3867	0.0631	0.3548	-0.1687	-2.1337	0.1022	-0.0023	-0.1228	0.1781	-0.227	-0.3303	16.9854	-12.8803	-10.8941
57	0.3076	-0.1177	-0.2749	0.098	0.1959	0.5361	0.1047	0.0221	0.0608	0.3443	-0.0962	0.1826	-0.1119	-0.1966	-0.032	0.4503	-0.0074	0.0268	0.1412	-0.0468	0.0717	12.7132	-6.1819	-5.4436
58	0.3744	0.2326	-0.2216	0.2092	-0.3183	0.4972	-0.1275	-0.2568	-0.1828	-0.2754	-0.2595	-0.1313	0.0686	0.2508	-0.8327	0.1406	0.0202	0.0207	-0.0947	-0.2965	-0.03	20.0071	-4.4362	-13.5
59	0.0278	0.0543	0.0126	0.1391	0.031	0.0345	-0.0509	0.1005	-0.218	0.0144	-0.1147	-0.029	0.0994	-0.0292	-0.1864	0.1277	0.2122	0.3068	0.0943	-0.0216	0.3554	23.8569	-13.5715	-17.98

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESSEQ 1:13)	A	1 - 13
2	X-RAY DIFFRACTION	2	CHAIN A AND (RESSEQ 14:50)	A	14 - 50
3	X-RAY DIFFRACTION	3	CHAIN A AND (RESSEQ 51:84)	A	51 - 84
4	X-RAY DIFFRACTION	4	CHAIN A AND (RESSEQ 85:112)	A	85 - 112
5	X-RAY DIFFRACTION	5	CHAIN A AND (RESSEQ 113:130)	A	113 - 130
6	X-RAY DIFFRACTION	6	CHAIN A AND (RESSEQ 133:139)	A	133 - 139
7	X-RAY DIFFRACTION	7	CHAIN A AND (RESSEQ 140:154)	A	140 - 154
8	X-RAY DIFFRACTION	8	CHAIN A AND (RESSEQ 155:181)	A	155 - 181
9	X-RAY DIFFRACTION	9	CHAIN B AND (RESSEQ 3:7)	B	3 - 7
10	X-RAY DIFFRACTION	10	CHAIN B AND (RESSEQ 8:21)	B	8 - 21
11	X-RAY DIFFRACTION	11	CHAIN B AND (RESSEQ 22:36)	B	22 - 36
12	X-RAY DIFFRACTION	12	CHAIN B AND (RESSEQ 37:43)	B	37 - 43
13	X-RAY DIFFRACTION	13	CHAIN B AND (RESSEQ 44:55)	B	44 - 55
14	X-RAY DIFFRACTION	14	CHAIN B AND (RESSEQ 63:68)	B	63 - 68
15	X-RAY DIFFRACTION	15	CHAIN B AND (RESSEQ 69:77)	B	69 - 77
16	X-RAY DIFFRACTION	16	CHAIN B AND (RESSEQ 78:85)	B	78 - 85
17	X-RAY DIFFRACTION	17	CHAIN B AND (RESSEQ 86:99)	B	86 - 99
18	X-RAY DIFFRACTION	18	CHAIN B AND (RESSEQ 103:112)	B	103 - 112
19	X-RAY DIFFRACTION	19	CHAIN B AND (RESSEQ 113:126)	B	113 - 126
20	X-RAY DIFFRACTION	20	CHAIN B AND (RESSEQ 127:134)	B	127 - 134
21	X-RAY DIFFRACTION	21	CHAIN B AND (RESSEQ 135:153)	B	135 - 153
22	X-RAY DIFFRACTION	22	CHAIN B AND (RESSEQ 154:175)	B	154 - 175
23	X-RAY DIFFRACTION	23	CHAIN B AND (RESSEQ 176:190)	B	176 - 190
24	X-RAY DIFFRACTION	24	CHAIN B AND (RESSEQ 191:217)	B	191 - 217
25	X-RAY DIFFRACTION	25	CHAIN B AND (RESSEQ 218:235)	B	218 - 235
26	X-RAY DIFFRACTION	26	CHAIN B AND (RESSEQ 236:247)	B	236 - 247
27	X-RAY DIFFRACTION	27	CHAIN C AND (RESSEQ 1:17)	C	1 - 17
28	X-RAY DIFFRACTION	28	CHAIN C AND (RESSEQ 18:37)	C	18 - 37
29	X-RAY DIFFRACTION	29	CHAIN C AND (RESSEQ 38:60)	C	38 - 60
30	X-RAY DIFFRACTION	30	CHAIN C AND (RESSEQ 61:76)	C	61 - 76
31	X-RAY DIFFRACTION	31	CHAIN C AND (RESSEQ 77:96)	C	77 - 96
32	X-RAY DIFFRACTION	32	CHAIN C AND (RESSEQ 98:102)	C	98 - 102
33	X-RAY DIFFRACTION	33	CHAIN C AND (RESSEQ 103:112)	C	103 - 112
34	X-RAY DIFFRACTION	34	CHAIN C AND (RESSEQ 113:117)	C	113 - 117
35	X-RAY DIFFRACTION	35	CHAIN C AND (RESSEQ 118:130)	C	118 - 130
36	X-RAY DIFFRACTION	36	CHAIN C AND (RESSEQ 133:137)	C	133 - 137
37	X-RAY DIFFRACTION	37	CHAIN C AND (RESSEQ 138:142)	C	138 - 142
38	X-RAY DIFFRACTION	38	CHAIN C AND (RESSEQ 143:147)	C	143 - 147
39	X-RAY DIFFRACTION	39	CHAIN C AND (RESSEQ 148:150)	C	148 - 150
40	X-RAY DIFFRACTION	40	CHAIN C AND (RESSEQ 152:157)	C	152 - 157
41	X-RAY DIFFRACTION	41	CHAIN C AND (RESSEQ 158:165)	C	158 - 165
42	X-RAY DIFFRACTION	42	CHAIN C AND (RESSEQ 166:174)	C	166 - 174
43	X-RAY DIFFRACTION	43	CHAIN C AND (RESSEQ 175:180)	C	175 - 180
44	X-RAY DIFFRACTION	44	CHAIN C AND (RESSEQ 182:186)	C	182 - 186
45	X-RAY DIFFRACTION	45	CHAIN C AND (RESSEQ 187:196)	C	187 - 196
46	X-RAY DIFFRACTION	46	CHAIN C AND (RESSEQ 197:202)	C	197 - 202
47	X-RAY DIFFRACTION	47	CHAIN D AND (RESSEQ 3:7)	D	3 - 7
48	X-RAY DIFFRACTION	48	CHAIN D AND (RESSEQ 8:21)	D	8 - 21
49	X-RAY DIFFRACTION	49	CHAIN D AND (RESSEQ 22:31)	D	22 - 31
50	X-RAY DIFFRACTION	50	CHAIN D AND (RESSEQ 32:43)	D	32 - 43
51	X-RAY DIFFRACTION	51	CHAIN D AND (RESSEQ 44:49)	D	44 - 49
52	X-RAY DIFFRACTION	52	CHAIN D AND (RESSEQ 50:58)	D	50 - 58
53	X-RAY DIFFRACTION	53	CHAIN D AND (RESSEQ 65:92)	D	65 - 92
54	X-RAY DIFFRACTION	54	CHAIN D AND (RESSEQ 93:105)	D	93 - 105
55	X-RAY DIFFRACTION	55	CHAIN D AND (RESSEQ 106:123)	D	106 - 123
56	X-RAY DIFFRACTION	56	CHAIN D AND (RESSEQ 124:164)	D	124 - 164
57	X-RAY DIFFRACTION	57	CHAIN D AND (RESSEQ 165:192)	D	165 - 192
58	X-RAY DIFFRACTION	58	CHAIN D AND (RESSEQ 193:235)	D	193 - 235
59	X-RAY DIFFRACTION	59	CHAIN D AND (RESSEQ 236:247)	D	236 - 247

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