PDB-6qtl: Caffeine recognizing nanobody

ID or keywords:

Entry

Database: PDB / ID: 6qtl

Title

Caffeine recognizing nanobody

Components

(VHH) x 2

Keywords

BIOSYNTHETIC PROTEIN / design nanoboy

Function / homology

CAFFEINE

Function and homology information

Biological species

Camelidae (mammal)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.25 Å

Authors

Lesne, J. / Guichou, J.F. / Labesse, G. / Cohen-Gonsaud, M.

Citation

Journal: To Be Published
Title: Structural basis for chemically-induced homodimerization of a single domain antibody
Authors: Lesne, J.x.

History

Deposition	Feb 25, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 10, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jan 24, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / refine Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _refine.pdbx_diffrn_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6qtl.cif.gz	386 KB	Display	PDBx/mmCIF format
PDB format	pdb6qtl.ent.gz	319.5 KB	Display	PDB format
PDBx/mmJSON format	6qtl.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6qtl_validation.pdf.gz	489.5 KB	Display	wwPDB validaton report
Full document	6qtl_full_validation.pdf.gz	503.6 KB	Display
Data in XML	6qtl_validation.xml.gz	43.5 KB	Display
Data in CIF	6qtl_validation.cif.gz	60.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qt/6qtl ftp://data.pdbj.org/pub/pdb/validation_reports/qt/6qtl	HTTPS FTP

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Related structure data

Related structure data	3qskS S: Starting model for refinement
Similar structure data	6wji-2 3duu-1 6wji-1 2c8e-2 5pyw-2 5pwj-1 1qnx-d 5pym-2 1dql-d 4qxt-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 - HomologyF&H Search

Related structure data

3qskS

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	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

Deposited unit

H: VHH

A: VHH

B: VHH

C: VHH

D: VHH

E: VHH

F: VHH

G: VHH

hetero molecules

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

1

H: VHH

B: VHH

hetero molecules

defined by author&software
Evidence: gel filtration
26.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: VHH

C: VHH

hetero molecules

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

3

D: VHH

G: VHH

hetero molecules

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

4

E: VHH

F: VHH

hetero molecules

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

Unit cell

Length a, b, c (Å)	83.260, 60.990, 87.670
Angle α, β, γ (deg.)	90.000, 93.690, 90.000
Int Tables number	4
Space group name H-M	P12₁1

#1: Antibody	VHH Mass: 13022.530 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Camelidae (mammal) / Production host: Escherichia coli (E. coli)
#2: Antibody	VHH Mass: 13109.608 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Camelidae (mammal) / Production host: Escherichia coli (E. coli)
#3: Chemical	ChemComp-CFF / CAFFEINE / 3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE Mass: 194.191 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₈H₁₀N₄O₂ / Comment: medication*YM
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 601 / 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: 2.13 Å³/Da / Density % sol: 42.35 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / Details: 0.2M MgCl2, NaAc pH 5.5 100mM, PEG 2k 25%

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

ESRF

/ Beamline: ID30B / Wavelength: 0.9677 Å

Detector

Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: May 19, 2017

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9677 Å / Relative weight: 1

Reflection

Resolution: 2→58.4 Å / Num. obs: 54239 / % possible obs: 91 % / Redundancy: 9.055 % / CC_1/2: 0.999 / R_merge(I) obs: 0.141 / R_rim(I) all: 0.15 / Χ²: 0.934 / Net I/σ(I): 10.47 / Num. measured all: 491122 / Scaling rejects: 1756

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2-2.2	9.141	0.755	3.01	112320	14757	12288	0.931	0.799	83.3
2.2-2.5	9.189	0.504	4.44	123834	14171	13477	0.968	0.533	95.1
2.5-3	9.117	0.228	8.32	109922	12817	12057	0.993	0.242	94.1
3-4	8.932	0.087	17.98	79324	10237	8881	0.998	0.092	86.8
4-5	8.867	0.053	27.17	32268	3674	3639	0.999	0.057	99
5-6	8.83	0.054	26.22	14402	1650	1631	0.999	0.058	98.8
6-10	8.565	0.046	28.96	15126	1785	1766	0.999	0.048	98.9
10-58.4	7.852	0.032	36.9	3926	522	500	1	0.035	95.8

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XDS		data reduction
XSCALE		data scaling
PHASER		phasing
PHENIX		refinement
PDB_EXTRACT	3.24	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3QSK

3qsk

Resolution: 2.25→58.4 Å / SU ML: 0.29 / Cross valid method: THROUGHOUT / σ(F): 1.4 / Phase error: 28.45 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2594	1650	4.14 %
R_work	0.1935	38235	-
obs	0.1963	39885	95.07 %

Solvent computation

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

Displacement parameters

B_iso max: 84.58 Å² / B_iso mean: 27.714 Å² / B_iso min: 0.06 Å²

Refinement step

Cycle: final / Resolution: 2.25→58.4 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7292	0	56	605	7953
B_iso mean	-	-	18.75	27.04	-
Num. residues	-	-	-	-	948

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	7504
X-RAY DIFFRACTION	f_angle_d	0.929	10164
X-RAY DIFFRACTION	f_chiral_restr	0.054	1084
X-RAY DIFFRACTION	f_plane_restr	0.005	1344
X-RAY DIFFRACTION	f_dihedral_angle_d	11.201	4324

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 12

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.25-2.3162	0.3803	109	0.2363	2483	2592	75
2.3162-2.391	0.3282	126	0.2399	2785	2911	84
2.391-2.4764	0.2904	134	0.2434	3107	3241	94
2.4764-2.5756	0.3408	143	0.2259	3296	3439	99
2.5756-2.6928	0.3125	138	0.2301	3303	3441	99
2.6928-2.8348	0.2787	152	0.2242	3308	3460	99
2.8348-3.0124	0.254	142	0.2144	3328	3470	99
3.0124-3.245	0.2875	141	0.2042	3269	3410	98
3.245-3.5715	0.2494	137	0.1787	3163	3300	94
3.5715-4.0882	0.2111	143	0.1686	3366	3509	100
4.0882-5.1502	0.1989	147	0.1418	3373	3520	100
5.1502-58.4195	0.2274	138	0.1725	3454	3592	99

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	2.8506	-0.4473	-0.8855	0.6156	-0.3505	1.4816	-0.2211	1.0505	0.0249	-0.4173	-0.0289	0.2343	0.1279	0.3368	0.2213	0.5531	-0.0017	-0.0133	0.4739	0.0524	0.2517	13.3218	4.5756	70.7051
2	3.5947	1.5523	0.8353	4.7084	2.7173	2.2542	0.1794	0.6197	-0.1376	-0.5946	-0.209	-0.35	-0.4418	0.0338	-0.008	0.402	-0.0424	0.012	0.4962	0.1415	0.2033	19.5485	8.3497	77.7888
3	0.1518	0.2982	0.2247	2.2094	0.3063	1.364	-0.051	0.0468	0.0338	-0.2605	0.0518	0.2937	-0.327	-0.1046	-0.456	0.1998	-0.0507	-0.04	0.3621	0.2608	0.187	13.3815	7.562	84.529
4	2.1163	1.465	3.7134	3.115	3.5799	6.9985	-0.0019	0.1209	0.0538	0.0076	-0.0336	0.3414	-0.7048	-0.7234	0.0494	0.4677	0.1329	-0.0333	0.9078	0.2138	0.3134	-2.0073	7.9766	76.265
5	0.3937	-0.3822	-0.3212	1.4072	-0.1084	0.7917	0.0871	0.7743	-0.3479	-0.2217	0.1815	0.147	0.2363	0.5872	-0.2578	0.184	0.0371	-0.088	0.4238	0.034	0.2879	13.5079	0.2639	86.7536
6	3.1071	3.3903	1.9121	5.6694	3.9223	2.9723	-0.0607	0.1531	-0.4144	0.1943	-0.8011	-0.0334	1.1928	-0.5508	0.85	0.5273	0.0963	-0.0673	0.3293	-0.1136	0.4899	6.1097	-7.1561	81.4099
7	1.3438	-0.3356	1.0365	1.2155	-0.4019	1.8869	-0.2596	0.3817	-0.1353	-0.1479	-0.2091	-0.2855	0.0269	0.8262	0.1883	0.1458	0.1479	0.0655	0.7471	-0.0171	0.4592	21.7291	1.9627	81.4838
8	7.9722	2.428	4.3332	2.702	1.5638	2.8934	0.1514	0.8841	-0.6659	0.187	0.2607	-0.1455	0.5523	0.9937	-0.3861	0.3948	0.1027	0.0003	0.5792	-0.1128	0.2602	10.337	-2.5782	73.3494
9	0.7841	0.1229	1.5333	1.8354	1.0125	6.5871	-0.1529	0.2424	-0.0553	-0.2702	0.0936	-0.1668	-0.4048	0.4556	0.0672	0.2071	-0.0449	-0.0886	0.4572	0.0972	0.1727	10.3548	10.0076	81.4424
10	1.7939	0.0451	0.0685	0.8251	-0.5936	0.4333	-0.0632	0.5751	-0.2671	-0.3725	0.0395	-0.0403	0.2898	-0.2102	0.0281	0.3411	-0.1985	0.0993	0.1331	0.0279	0.1144	21.9205	33.4414	11.3332
11	3.9629	3.1547	2.6177	5.0625	3.4343	3.311	0.013	0.0405	0.0127	0.2507	-0.1666	-0.2479	0.0622	-0.0259	-0.1136	0.212	-0.1957	0.0167	0.1718	-0.0612	0.2151	28.2434	37.2146	18.1484
12	4.2061	1.1943	0.4935	1.3242	0.7343	1.6234	-0.33	-0.2807	0.2177	-0.0729	0.0723	-0.0392	-0.3152	0.1178	-0.0363	0.2252	-0.1388	-0.1585	0.0492	0.0005	0.1869	22.1337	37.1461	25.0755
13	5.2436	2.3838	3.9655	1.2536	2.2181	4.9551	-0.1229	0.1073	0.5536	0.0561	0.1886	0.394	0.0167	0.2382	0.2862	0.3163	0.181	0.0038	0.8796	0.1393	0.5168	6.7602	38.4771	16.808
14	1.9068	0.1726	-0.5547	1.3446	0.1787	0.4793	-0.2908	-0.5089	-0.2729	0.1375	0.1078	-0.0468	0.0695	0.2247	0.0328	0.209	0.036	0.0338	0.0196	0.0838	0.17	20.9582	27.7742	24.9673
15	1.0234	-0.572	-0.0266	3.0944	-0.4431	1.2994	-0.0036	-0.0906	-0.0397	0.098	-0.1354	-0.663	-0.1375	0.198	-0.2536	0.3079	0.015	-0.0009	0.0604	0.0393	0.3474	29.4651	31.6684	19.1691
16	5.1983	0.5871	1.4609	5.2424	1.3388	6.5346	-0.1102	0.1573	-0.1682	-0.1254	0.3395	0.3398	0.0848	-0.2794	-0.124	0.1083	-0.002	0.0048	0.161	0.0862	0.1463	16.2625	32.2115	16.9727
17	1.9431	0.6697	0.2358	1.8539	0.4636	3.5837	-0.1464	-0.0661	0.2224	-0.0685	0.1502	-0.0918	-0.2847	-0.1324	-0.1376	0.1878	-0.061	-0.0576	0.0762	0.0371	0.2245	19.0069	39.5771	21.4832
18	0.4475	0.4622	0.383	0.5004	0.5189	1.251	-0.3415	-0.4126	-0.1735	-0.1132	-0.1102	0.0029	0.1169	-0.1007	-0.4641	0.1361	0.0178	0.066	0.4624	0.1996	0.1991	-11.553	2.8897	97.404
19	5.0051	-1.9067	3.2134	1.8127	-0.4045	2.6635	-0.2769	-0.4102	-0.0243	0.5415	-0.0854	-0.0822	0.1348	-0.1146	-0.242	0.3002	0.0125	-0.0376	0.5441	0.1572	0.1443	-3.6197	2.1163	103.9624
20	3.2119	-0.7736	1.3059	1.4957	-0.7115	2.7507	-0.0655	-0.0303	-0.6869	-0.2211	-0.0695	-0.0058	0.1515	0.2947	-0.2553	0.1552	-0.0259	0.0089	0.1772	0.047	0.2381	-0.0159	1.2787	92.6209
21	0.7319	-0.5675	0.2779	2.3144	-0.433	2.9662	-0.1919	-0.4645	0.129	0.0722	-0.0409	-0.0838	-0.364	-0.01	0.1902	0.12	-0.0164	-0.0032	0.391	0.0495	0.1767	-1.0344	10.7195	96.9467
22	2.5654	1.0215	0.8963	0.3929	0.2343	2.0052	-0.0819	-0.049	0.0457	-0.1217	-0.0584	0.0224	0.09	0.0969	0.1764	0.1787	-0.0384	-0.0373	0.154	0.0575	0.156	-6.7226	4.5598	91.2488
23	2.7194	0.0794	0.7304	0.2999	0.2388	0.3496	0.0695	0.1151	-0.1999	-0.2636	-0.0573	-0.1472	0.1709	0.2113	0.0514	0.1226	0.0123	-0.0312	0.3141	0.1587	0.2241	-0.3323	-0.6878	94.6007
24	0.5198	0.7394	0.4736	1.5513	0.7333	0.8809	-0.0641	-0.3726	-0.1194	-0.0001	-0.2545	0.3159	0.1988	-0.0012	0.1356	0.2686	-0.0784	0.051	0.5665	0.104	0.2174	-2.8092	33.6153	38.2656
25	2.9559	-0.1896	-0.2254	2.6626	-0.4588	3.6669	-0.0388	0.0184	-0.287	0.2143	0.0267	0.0454	0.0995	-0.0313	-0.0621	0.1577	-0.001	0.011	0.1506	0.0416	0.1632	8.6583	35.6406	36.684
26	3.1863	0.2448	-0.9131	4.4822	-1.5899	5.1046	0.0267	-0.3488	0.356	0.1955	-0.2425	0.043	-0.0019	0.2334	0.1783	0.2723	0.0538	-0.014	0.2075	-0.0308	0.1984	4.8275	42.05	38.411
27	4.4884	-0.2228	-0.369	1.3496	0.2624	2.5004	-0.2224	-0.3016	-0.6777	0.0889	0.1709	0.1692	0.421	-0.3646	0.0102	0.3165	-0.0594	0.08	0.2247	0.0295	0.2205	5.2621	32.322	33.7258
28	2.8277	-0.9502	-1.2801	3.1396	0.1384	0.6258	0.1714	-0.4825	-0.0385	0.1068	-0.2931	-0.1783	0.0952	0.4483	-0.0787	0.2146	0.1027	-0.0174	0.7265	-0.0101	0.1969	38.1727	-0.1685	54.7367
29	3.2999	-0.7828	-1.5684	1.0855	0.6438	1.1962	0.4115	-0.0832	0.6368	-0.0105	-0.149	-0.2145	-0.619	-0.1543	-0.2217	0.2238	0.0957	0.003	0.3639	-0.0666	0.1527	30.2474	3.9347	47.6893
30	1.6262	0.7305	-0.1318	1.1529	-0.799	0.6688	0.0865	-0.6175	0.1219	-0.0409	-0.0415	0.1626	0.2892	0.1545	-0.0761	0.1483	0.1084	0.0201	0.3943	0.0525	0.1691	28.6199	-5.6234	51.7884
31	4.7055	-1.6134	-0.5828	3.0546	-0.0189	2.2708	0.2109	-0.2944	-0.1158	-0.3029	-0.0046	0.1447	0.2777	0.2424	0.3715	0.0851	0.0861	0.0288	0.334	0.0452	0.1223	35.7294	-1.1095	45.714
32	5.7432	-0.8794	-0.5263	2.7864	-0.2433	2.5937	0.2774	-0.6414	0.7706	0.1189	0.0138	-0.1882	-0.4514	0.1815	-0.2179	0.2064	-0.0074	0.0095	0.199	-0.1029	0.3037	24.9688	9.0893	51.8313
33	2.899	0.7057	-0.4537	0.7107	0.0477	1.0607	-0.1433	0.0555	-0.5914	-0.071	-0.1564	-0.2478	0.149	0.124	-0.0799	0.0724	0.047	0.0582	0.6765	0.1044	0.3816	45.1614	-1.5348	44.9876
34	1.5582	0.4433	0.2307	1.0605	-0.9725	1.1873	0.2827	-0.3427	0.0297	-0.2855	-0.3011	0.1718	0.0364	-0.2661	0.0449	0.2033	0.0721	-0.0912	0.2709	-0.0916	0.3023	44.1919	30.4587	80.5532
35	6.3925	-6.0696	-5.1847	6.3029	4.7398	4.9816	-0.3018	-1.0076	0.1569	0.7733	0.1809	0.1888	0.2457	0.1712	-0.2241	0.3315	-0.0137	0.0109	0.3036	-0.0986	0.2733	37.6166	31.0401	85.9566
36	5.8222	-0.4843	-1.6662	1.9432	0.7463	4.6936	0.4529	-0.2117	0.4178	0.1303	-0.0455	-0.184	-0.2657	-0.524	-0.2422	0.1455	-0.0123	-0.0446	0.1764	0.0288	0.1978	30.6241	33.2101	80.4349
37	1.2845	-0.2428	0.1723	0.4479	-0.361	0.4703	-0.046	-0.0011	0.25	-0.031	0.2628	0.0481	-0.1841	-0.0114	0.0368	0.3008	-0.0742	-0.01	0.0723	-0.041	0.2397	34.7568	32.5755	70.6511
38	4.1031	-0.3223	1.2397	1.5387	0.0068	0.9023	0.3064	-0.3041	-0.17	-0.5831	-0.1458	0.1409	0.4325	-0.1007	-0.0288	0.3868	0.0075	-0.0741	0.112	0.0531	0.2628	29.1498	22.8207	76.2083
39	0.8503	0.9672	-0.1213	3.1551	-1.2795	0.6491	0.2135	-1.0586	0.1444	0.8593	0.1871	-0.0162	0.3383	-0.0953	-0.1482	0.3064	0.0216	-0.0232	0.5344	0.0468	0.2042	32.9182	25.1082	86.8797
40	3.2299	0.5563	-0.6455	0.7322	-0.1205	4.7458	-0.0069	-0.4141	-0.7079	-0.353	0.2095	0.0075	0.4694	-0.3512	0.0228	0.3447	-0.0047	-0.0047	0.1905	0.0831	0.2906	41.5833	23.6986	75.3397
41	2.4731	0.0702	-0.3416	0.735	-0.5818	1.3879	0.1705	-0.1931	-0.0501	-0.1053	0.0024	-0.031	-0.0573	-0.2387	-0.0054	0.0595	0.0401	0.0215	0.2206	-0.083	0.3741	34.4616	35.4984	78.1307
42	1.9067	-0.3386	0.1907	0.8962	0.1238	0.0465	0.0996	-0.2939	0.2545	-0.0306	-0.0707	-0.0099	-0.127	-0.2589	-0.0956	0.1213	0.0479	0.0207	0.2894	-0.1283	0.3134	28.0393	39.3058	80.0547
43	2.9762	-1.6053	-1.8564	6.5739	-1.031	5.1083	0.2921	0.1646	-0.1629	-0.365	0.1699	-0.2327	0.1582	0.2754	0.2041	0.1451	0.0398	0.017	0.1943	-0.2169	0.2767	48.6979	29.499	73.5937
44	0.639	-0.6076	-1.1515	4.1958	-3.3291	7.4837	-0.2262	0.0428	0.0185	-0.0089	0.1713	0.2749	0.4089	-0.452	0.1399	0.1886	-0.0156	-0.0169	0.3738	-0.1109	0.1535	12.4352	28.0534	61.69
45	0.1698	-0.1029	0.2686	0.3251	0.542	2.5933	-0.0274	0.043	0.0925	-0.1733	-0.2647	0.2551	0.2781	-0.6094	-0.3529	0.1674	0.0921	-0.0032	0.2012	0.1311	0.094	17.5	35.1542	61.3851
46	1.1982	-2.174	-1.3236	4.5391	2.8095	5.4289	-0.1435	0.0731	-0.1961	0.211	-0.067	-0.0712	0.6914	0.4929	0.1222	0.1963	0.0508	0.0448	0.2191	0.0018	0.2053	27.8919	32.441	63.9517
47	4.9047	2.1173	-0.2954	4.513	-2.1894	4.6664	0.1415	-0.7006	0.1628	0.1407	-0.214	-0.1433	-0.5303	0.0493	0.0415	0.2368	0.0163	0.0492	0.1836	-0.0436	0.2804	22.8457	42.7945	69.2373
48	2.9531	1.9917	0.0298	3.1055	0.7762	1.6985	0.0617	-0.1807	0.4819	0.0813	-0.1753	0.1817	-0.1796	-0.4509	0.1219	0.194	0.1069	0.0574	0.3401	0.1142	0.2519	13.5685	40.7385	63.6932
49	1.5185	-0.4912	-0.3372	2.055	-0.1761	2.1905	0.3104	0.1256	0.254	-0.1534	-0.0809	-0.053	0.0777	0.1785	-0.0897	0.1903	0.0634	0.0255	0.202	0.0669	0.1552	24.6496	35.5299	59.7675
50	1.8226	0.1404	-2.2427	0.7158	-0.2556	6.6179	0.0199	0.0306	0.0564	-0.1644	-0.2064	-0.091	0.8195	0.2578	0.1911	0.2565	0.1044	0.0073	0.2766	0.0732	0.1741	21.0637	29.7846	63.5734
51	0.671	0.4587	-0.9799	1.4618	-0.3077	1.5541	0.1526	0.2726	0.0967	-0.138	0.0043	0.1707	-0.0845	-0.6567	-0.2786	0.1529	0.0565	0.0003	0.4827	0.1452	0.2078	12.553	4.5259	29.5056
52	2.0503	0.5656	-0.942	1.3871	0.7519	2.2736	-0.0854	-0.1446	-0.0542	-0.2874	-0.2698	-0.1193	0.1307	-0.5525	-0.242	0.158	0.0821	0.0556	0.309	0.0702	0.1616	15.1034	2.2963	40.2453
53	4.5487	0.4406	2.5296	4.0559	-1.982	3.2937	0.3283	-0.0717	-0.3851	0.4373	0.1558	-0.0474	0.7049	0.6657	-0.1147	0.3963	0.1771	-0.0019	0.7136	-0.0084	0.2416	29.5594	-2.2437	31.0721
54	0.1135	-0.1919	-0.0678	0.3203	0.1409	0.0847	0.0053	-0.152	0.4432	0.1495	0.1866	0.0371	-0.2013	-0.1671	-0.0182	-0.0194	0.2572	0.092	0.3248	0.0953	0.2701	18.3338	11.2082	39.8984
55	1.8357	-0.3501	-0.0009	0.6059	0.1881	0.7397	0.138	-0.1543	0.1924	-0.0097	-0.1173	-0.167	-0.1776	-0.5486	-0.1138	-0.0334	0.3569	0.1263	0.407	0.1648	0.2068	16.4331	10.3311	31.0628
56	1.3587	0.1379	1.0231	2.8819	0.5898	2.0818	0.0278	-0.0424	0.0414	0.1152	-0.174	0.2054	0.2188	-0.015	-0.3263	0.1992	0.0228	0.009	0.1383	0.0707	0.1843	17.1876	-0.2222	36.398
57	0.7107	0.1115	-1.7505	0.9852	-0.849	6.7887	-0.0686	0.1761	0.0819	-0.0869	0.1582	0.0809	0.3587	-0.1126	0.0088	0.1453	0.0312	0.0026	0.4135	0.1017	0.1932	17.2992	-0.9023	36.5533

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'H' and (resid 4 through 19 )	H	4 - 19
2	X-RAY DIFFRACTION	2	chain 'H' and (resid 20 through 29 )	H	20 - 29
3	X-RAY DIFFRACTION	3	chain 'H' and (resid 30 through 41 )	H	30 - 41
4	X-RAY DIFFRACTION	4	chain 'H' and (resid 42 through 47 )	H	42 - 47
5	X-RAY DIFFRACTION	5	chain 'H' and (resid 48 through 62 )	H	48 - 62
6	X-RAY DIFFRACTION	6	chain 'H' and (resid 63 through 69 )	H	63 - 69
7	X-RAY DIFFRACTION	7	chain 'H' and (resid 70 through 79 )	H	70 - 79
8	X-RAY DIFFRACTION	8	chain 'H' and (resid 80 through 93 )	H	80 - 93
9	X-RAY DIFFRACTION	9	chain 'H' and (resid 94 through 119 )	H	94 - 119
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 4 through 19 )	A	4 - 19
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 20 through 29 )	A	20 - 29
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 30 through 41 )	A	30 - 41
13	X-RAY DIFFRACTION	13	chain 'A' and (resid 42 through 47 )	A	42 - 47
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 48 through 75 )	A	48 - 75
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 76 through 85 )	A	76 - 85
16	X-RAY DIFFRACTION	16	chain 'A' and (resid 86 through 102 )	A	86 - 102
17	X-RAY DIFFRACTION	17	chain 'A' and (resid 103 through 120 )	A	103 - 120
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 4 through 19 )	B	4 - 19
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 20 through 29 )	B	20 - 29
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 30 through 47 )	B	30 - 47
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 48 through 85 )	B	48 - 85
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 86 through 102 )	B	86 - 102
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 103 through 120 )	B	103 - 120
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 4 through 18 )	C	4 - 18
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 19 through 62 )	C	19 - 62
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 63 through 86 )	C	63 - 86
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 87 through 120 )	C	87 - 120
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 4 through 29 )	D	4 - 29
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 30 through 47 )	D	30 - 47
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 48 through 85 )	D	48 - 85
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 86 through 102 )	D	86 - 102
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 103 through 114 )	D	103 - 114
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 115 through 120 )	D	115 - 120
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 4 through 18 )	E	4 - 18
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 19 through 29 )	E	19 - 29
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 30 through 41 )	E	30 - 41
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 42 through 54 )	E	42 - 54
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 55 through 69 )	E	55 - 69
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 70 through 79 )	E	70 - 79
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 80 through 93 )	E	80 - 93
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 94 through 102 )	E	94 - 102
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 103 through 114 )	E	103 - 114
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 115 through 120 )	E	115 - 120
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 4 through 9 )	F	4 - 9
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 10 through 41 )	F	10 - 41
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 42 through 54 )	F	42 - 54
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 55 through 69 )	F	55 - 69
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 70 through 85 )	F	70 - 85
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 86 through 102 )	F	86 - 102
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 103 through 121 )	F	103 - 121
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 4 through 29 )	G	4 - 29
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 30 through 41 )	G	30 - 41
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 42 through 47 )	G	42 - 47
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 48 through 75 )	G	48 - 75
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 76 through 93 )	G	76 - 93
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 94 through 102 )	G	94 - 102
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 103 through 120 )	G	103 - 120

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