PDB-6tcp: Crystal structure of the omalizumab Fab Leu158Pro light chain mut...

ID or keywords:

Entry

Database: PDB / ID: 6tcp

Title

Crystal structure of the omalizumab Fab Leu158Pro light chain mutant - crystal form II

Components

(Omalizumab Fab Leu158Pro light chain ...) x 2

Keywords

IMMUNE SYSTEM / Fab / Antibody / immunoglobulin

Function / homology

Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta / DI(HYDROXYETHYL)ETHER

Function and homology information

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Mitropoulou, A.N. / Ceska, T. / Beavil, A.J. / Henry, A.J. / McDonnell, J.M. / Sutton, B.J. / Davies, A.M.

Funding support

United Kingdom, 2items

Citation

Journal: Acta Crystallogr.,Sect.F / Year: 2020
Title: Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization.
Authors: Mitropoulou, A.N. / Ceska, T. / Heads, J.T. / Beavil, A.J. / Henry, A.J. / McDonnell, J.M. / Sutton, B.J. / Davies, A.M.

History

Deposition	Nov 6, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 18, 2020	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 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2	Oct 16, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6tcp.cif.gz	644.8 KB	Display	PDBx/mmCIF format
PDB format	pdb6tcp.ent.gz	534.9 KB	Display	PDB format
PDBx/mmJSON format	6tcp.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6tcp_validation.pdf.gz	513 KB	Display	wwPDB validaton report
Full document	6tcp_full_validation.pdf.gz	522.4 KB	Display
Data in XML	6tcp_validation.xml.gz	61.4 KB	Display
Data in CIF	6tcp_validation.cif.gz	83.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tc/6tcp ftp://data.pdbj.org/pub/pdb/validation_reports/tc/6tcp	HTTPS FTP

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Related structure data

Related structure data	6tcmSC 6tcnC 6tcoC 6tcqC 6tcrC 6tcsC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1bfo-4 5dq9-1 3g6j-4 4hix-d 1rz8-2 4mhj-7 6u3z-2 5weq-d 4ojf-d 5nyx-3 5ijk-1 1axs-2 6tcm-d 6cdm-2 1uyw-1 6med-1 1mrc-d 6z3k-7 5yfi-d 2gsi-4 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

6tcmSC

S: Starting model for refinement

C: citing same article (ref.)

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

L: Omalizumab Fab Leu158Pro light chain mutant

H: Omalizumab Fab Leu158Pro light chain mutant

A: Omalizumab Fab Leu158Pro light chain mutant

B: Omalizumab Fab Leu158Pro light chain mutant

C: Omalizumab Fab Leu158Pro light chain mutant

D: Omalizumab Fab Leu158Pro light chain mutant

E: Omalizumab Fab Leu158Pro light chain mutant

F: Omalizumab Fab Leu158Pro light chain mutant

hetero molecules

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

1

L: Omalizumab Fab Leu158Pro light chain mutant

H: Omalizumab Fab Leu158Pro light chain mutant

hetero molecules

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

2

A: Omalizumab Fab Leu158Pro light chain mutant

B: Omalizumab Fab Leu158Pro light chain mutant

hetero molecules

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

3

C: Omalizumab Fab Leu158Pro light chain mutant

D: Omalizumab Fab Leu158Pro light chain mutant

hetero molecules

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

4

E: Omalizumab Fab Leu158Pro light chain mutant

F: Omalizumab Fab Leu158Pro light chain mutant

hetero molecules

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

Unit cell

Length a, b, c (Å)	80.112, 162.043, 164.426
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Antibody , 2 types, 8 molecules LACEHBDF

#1: Antibody	Omalizumab Fab Leu158Pro light chain mutant Mass: 23906.244 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: Omalizumab Fab Leu158Pro light chain mutant / Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): HEK / Production host: Homo sapiens (human)
#2: Antibody	Omalizumab Fab Leu158Pro light chain mutant Mass: 24672.490 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: Omalizumab Fab heavy chain / Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): HEK / Production host: Homo sapiens (human)

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Non-polymers , 4 types, 322 molecules

#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: SO₄
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 299 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.75 Å³/Da / Density % sol: 55.21 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop Details: 20% PEG 4000, 0.2M magnesium sulphate and 10% glycerol. Crystals were cryoprotected in 20% PEG 4000, 0.2M magnesium sulphate and 18% glycerol.

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.9173 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Sep 24, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9173 Å / Relative weight: 1
Reflection	Resolution: 2.5→82.21 Å / Num. obs: 74746 / % possible obs: 99.9 % / Redundancy: 6.7 % / B_iso Wilson estimate: 13.2 Å² / CC_1/2: 0.984 / R_merge(I) obs: 0.254 / R_pim(I) all: 0.105 / Net I/σ(I): 8.9
Reflection shell	Resolution: 2.5→2.55 Å / Redundancy: 6.7 % / R_merge(I) obs: 1.464 / Mean I/σ(I) obs: 1.9 / Num. unique obs: 4509 / CC_1/2: 0.562 / R_pim(I) all: 0.602 / % possible all: 99.8

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Processing

Software

Name	Version	Classification
PHENIX	1.10_2155	refinement
PDB_EXTRACT	3.25	data extraction
XDS		data reduction
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6TCM

6tcm

Resolution: 2.5→81.022 Å / SU ML: 0.34 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 25.26

	R_factor	Num. reflection	% reflection
R_free	0.2388	3770	5.05 %
R_work	0.2123	-	-
obs	0.2137	74660	99.83 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso max: 109.63 Å² / B_iso mean: 36.3553 Å² / B_iso min: 5.44 Å²

Refinement step

Cycle: final / Resolution: 2.5→81.022 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12814	0	128	299	13241
B_iso mean	-	-	61.11	30.32	-
Num. residues	-	-	-	-	1728

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	13296
X-RAY DIFFRACTION	f_angle_d	0.529	18181
X-RAY DIFFRACTION	f_chiral_restr	0.042	2036
X-RAY DIFFRACTION	f_plane_restr	0.004	2327
X-RAY DIFFRACTION	f_dihedral_angle_d	11.813	7759

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	% reflection obs (%)
2.5-2.5317	0.3726	127	0.3162	2592	100
2.5317-2.565	0.3037	141	0.3158	2604	100
2.565-2.6001	0.3772	127	0.3021	2583	100
2.6001-2.6373	0.3821	134	0.3182	2563	100
2.6373-2.6766	0.3707	134	0.3058	2631	100
2.6766-2.7184	0.3479	120	0.2934	2611	100
2.7184-2.763	0.3137	125	0.3008	2603	100
2.763-2.8107	0.2857	115	0.2828	2612	100
2.8107-2.8618	0.3084	157	0.2745	2608	99
2.8618-2.9168	0.3305	132	0.2732	2567	100
2.9168-2.9764	0.2783	165	0.2714	2588	100
2.9764-3.0411	0.2975	135	0.2762	2598	100
3.0411-3.1118	0.2643	147	0.2659	2606	100
3.1118-3.1897	0.2748	147	0.2419	2595	100
3.1897-3.2759	0.2267	143	0.2204	2608	100
3.2759-3.3723	0.2535	118	0.2148	2641	100
3.3723-3.4811	0.2197	147	0.2058	2641	100
3.4811-3.6056	0.2476	168	0.1975	2580	100
3.6056-3.7499	0.2174	131	0.1898	2623	100
3.7499-3.9206	0.2288	142	0.1813	2625	100
3.9206-4.1273	0.2138	140	0.1727	2647	100
4.1273-4.3858	0.1711	140	0.1517	2622	99
4.3858-4.7244	0.1742	142	0.1383	2650	100
4.7244-5.1998	0.1677	156	0.148	2657	100
5.1998-5.952	0.1839	155	0.1663	2662	100
5.952-7.4981	0.2129	144	0.1926	2715	100
7.4981-81.022	0.2049	138	0.1903	2858	100

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	0.0997	-0.0157	0.1328	0.005	-0.0188	0.1833	-0.0062	-0.0476	-0.0076	-0.0857	-0.0102	0.038	0.0229	-0.0809	0.0131	0.0685	-0.0005	0.0218	0.0326	-0.0037	0.0643	37.7758	-16.1452	7.7065
2	0.0094	-0.0214	-0.0107	0.0532	-0.0146	0.0767	-0.017	0.0571	0.0038	-0.0193	0.0276	0.0076	-0.0066	-0.1228	-0.0195	0.1004	-0.0021	0.0198	0.0881	0.0151	0.1214	29.2426	-8.6308	1.361
3	0.181	-0.1076	0.0656	0.1685	-0.0268	0.1186	0.0645	0.0441	-0.0836	-0.0326	-0.0015	0.0813	0.1323	0.1131	0.0969	0.093	0.0307	0.0707	0.0584	-0.037	0.0466	36.4232	-11.4019	2.8301
4	0.0016	-0.0008	-0.0022	0.0084	0.0042	0.0039	0.0484	0.0149	-0.0253	0.0019	0.1141	-0.0243	0.0485	-0.0162	0	0.2286	-0.0251	-0.0112	0.1992	0.0139	0.219	22.4505	-11.3942	11.1707
5	0.0223	0.0038	-0.0152	0.0024	0.0011	0.0125	0.0087	-0.0267	0.0039	0.0246	0.0623	-0.0434	-0.082	0.0665	0.0594	0.0825	-0.0087	0.0274	0.2515	-0.0994	0.0927	53.501	-7.6173	9.547
6	0.0689	-0.0172	0.0223	0.0229	0.0224	0.0488	-0.0684	0.0035	-0.0095	0.0362	0.0143	-0.0462	-0.0213	0.0041	-0.0783	0.3657	-0.104	0.0147	0.3026	-0.1146	0.1161	59.0507	7.1827	25.912
7	0.0105	-0.0063	-0.0039	0.0088	0.0072	0.0052	-0.1229	-0.0672	-0.0625	0.0522	-0.0077	-0.0318	0.0249	0.0247	0	0.2632	-0.013	-0.0006	0.2458	-0.0423	0.1415	55.8995	0.9052	23.1386
8	0.0752	0.0097	-0.028	-0.0011	-0.0072	0.0147	0.0761	-0.1387	0.0297	0.0819	0.0411	-0.0695	0.0361	0.211	0.0934	0.2343	-0.046	-0.1714	0.3135	-0.1546	-0.1365	64.0609	5.754	28.9242
9	0.0025	-0.0093	-0.0074	0.0522	0.0499	0.048	-0.0044	-0.0692	0.096	-0.0277	0.0231	0.0063	-0.0561	0.0101	-0.0007	0.3683	-0.0371	0.0836	0.2012	-0.0606	0.109	24.9581	10.257	18.9255
10	0.0336	-0.0106	-0.003	0.0133	-0.0103	0.0392	0.0343	-0.0264	0.1537	0.021	-0.1025	0.0162	-0.0907	-0.0316	-0.0278	0.1695	0.0729	-0.0024	0.1935	0.0013	0.1878	18.9719	2.7926	11.2838
11	0.0152	0.0031	0.0049	0.0084	0.0026	0.0021	-0.063	-0.0883	0.0932	-0.0197	-0.0852	0.0669	-0.0849	-0.0402	-0.0235	0.4093	0.1569	0.0044	0.3552	-0.0486	0.3074	14.967	5.6888	16.0134
12	0.1508	0.0509	0.0107	0.0719	-0.0848	0.2109	0.0776	-0.0721	0.0044	0.037	0.0267	0.1299	-0.0503	-0.0036	0.1173	0.1193	0.0909	-0.0008	0.1368	-0.0576	0.1709	23.7244	0.9784	13.0041
13	0.0608	-0.0022	-0.0332	0.1103	-0.0195	0.0493	0.0439	-0.0999	0.1781	-0.0663	-0.1459	0.0677	-0.0111	-0.1101	-0.1416	0.387	-0.0478	0.008	0.3293	-0.0791	0.1582	48.381	12.9403	22.0843
14	0.0011	0.004	0.0009	0.0085	0.0041	-0.0004	0.0332	0.0058	0.0478	-0.0674	0.004	-0.0073	-0.0611	-0.0294	0	0.3902	0.0215	-0.0073	0.2886	-0.06	0.3692	49.1929	21.7118	19.0156
15	0.0729	0.0836	-0.0021	0.0879	-0.0125	0.0532	0.0066	0.0483	-0.0605	0.0304	0.0512	0.0138	0.0799	0.0193	0.1329	0.1025	-0.0415	0.0097	0.0916	0.0136	0.1142	50.5374	-9.5666	76.2375
16	0.1046	-0.001	0.0295	0.0466	-0.0367	0.1226	-0.0236	-0.0142	-0.0227	0.0185	0.0222	-0.0758	0.0205	-0.0622	0.0328	0.0878	-0.0106	0.0104	0.1251	-0.0463	0.163	45.3642	-8.8843	69.3816
17	0.1747	-0.0236	0.0615	0.0376	0.0133	0.1433	0.1136	0.1648	-0.2488	-0.1552	0.0652	0.099	-0.0019	-0.1127	0.0833	0.2148	0.0354	-0.0545	0.3381	-0.0099	0.1845	20.7401	2.6622	54.014
18	0.0098	-0.012	-0.0263	0.0302	0.0394	0.1945	0.0482	0.0648	0.0911	0.0252	-0.0038	0.0733	-0.0359	-0.0633	0.0114	0.2559	0.0113	0.0112	0.4261	-0.0538	0.0641	55.1921	10.2205	57.1035
19	0.0565	0.0202	-0.0185	0.0258	-0.0286	0.0215	0.0247	0.0972	0.1529	-0.0614	-0.0313	-0.0499	-0.0697	-0.0372	0.0021	0.1198	-0.0341	-0.0213	0.1804	-0.0687	0.1284	60.7879	5.49	65.0636
20	0.022	0.0056	0.013	0.0125	-0.0014	0.0235	-0.0219	0.0585	-0.0463	-0.0289	-0.0221	-0.0132	-0.0604	-0.011	-0.0744	0.2388	-0.067	0.1171	0.207	-0.0819	0.0869	69.0006	4.7394	61.4687
21	0.0081	-0.0055	-0.0026	0.0018	0.0011	0.0016	-0.0161	0.0176	0.0425	0.0055	0.0034	-0.0633	0.0168	-0.0079	0	0.2911	-0.038	0.0161	0.3007	-0.0377	0.127	60.8891	5.3461	54.3645
22	0.1274	0.0469	-0.1334	0.199	0.1553	0.3933	0.0503	0.1441	-0.0713	-0.0158	0.0563	-0.1216	-0.129	-0.0833	0.2938	0.0965	-0.0703	0.0014	0.1552	-0.0263	-0.0396	50.0222	6.2977	62.2104
23	0.0318	-0.0014	0.0288	0.0526	0.048	0.0852	0.0629	0.1813	0.1236	0.1462	0.0674	-0.0541	-0.1917	0.1821	0.1488	0.4483	-0.003	0.0544	0.2938	0.0068	0.161	31.9347	13.7115	58.3847
24	0.0166	-0.0004	0.0075	0.0194	-0.0164	0.0166	-0.0291	-0.0278	0.1043	0.0991	-0.0336	-0.0259	-0.0487	0.0013	-0.0476	0.1604	0.0323	0.0173	0.1118	0.0237	0.1339	47.7324	-22.0899	3.1993
25	0.039	0.0051	-0.0073	0.0644	-0.0084	0.0018	-0.0486	0.0142	-0.0462	-0.0592	0.0543	0.0733	0.006	-0.0218	-0.0022	0.0646	0.0364	-0.059	0.0859	-0.0338	0.1517	51.654	-32.9161	-1.1036
26	0.0277	-0.0069	0.0065	0.0648	0.0375	0.0168	-0.0501	-0.1471	-0.0578	0.0315	0.0285	0.1478	0.0395	0.0194	-0.0135	0.0876	0.0137	-0.0031	0.1032	0.0257	0.1578	45.336	-31.5095	4.1036
27	0.0085	0.0062	-0.0147	0.0156	-0.021	0.0313	0.0018	0.0063	-0.0567	0.0075	-0.0267	-0.012	-0.0781	-0.0045	0.0033	0.1515	-0.0325	-0.0385	0.144	0.0244	0.1685	58.8241	-29.8888	-4.8311
28	0.0039	0.0151	-0.0023	0.0411	-0.0043	0.0002	-0.0336	-0.0781	-0.0394	-0.0072	0.0446	-0.076	0.0086	-0.0316	0.0151	0.2031	0.0532	0.0782	0.2038	0.0197	0.1118	45.3864	-20.704	21.8458
29	0.016	0.02	-0.0044	0.1931	-0.0979	0.0492	-0.024	-0.1383	0.0032	0.0709	0.1623	-0.0168	0.0633	0.1997	0.065	0.2843	0.1283	-0.0541	0.4272	-0.0367	0.1182	61.6451	-19.6715	37.4096
30	0.0127	-0.021	0.0142	0.0429	-0.0349	0.0265	-0.0191	-0.1491	0.0536	0.1664	0.2149	0.019	-0.0598	0.047	0.0041	0.3907	0.0582	-0.0431	0.385	-0.0412	0.2041	57.9596	-18.2751	30.4044
31	0.0024	-0.0013	-0.0003	0.0222	0.0081	0.0028	0.0129	-0.0807	0.0285	0.1226	0.0281	-0.0385	-0.0206	0.1884	0.0754	0.4571	0.1481	-0.1172	0.5676	-0.194	0.2271	61.8102	-14.6467	41.7919
32	0.0467	-0.0368	-0.0371	0.0256	0.0231	0.1209	-0.0242	-0.1345	-0.0509	0.1045	0.1153	-0.0478	0.06	0.1405	0.1244	0.0042	0.1135	-0.0169	0.058	0.0062	0.3373	68.4636	-42.6027	5.8132
33	0.0477	-0.0399	-0.0142	0.1442	0.0489	0.0685	-0.0195	-0.0236	-0.1308	-0.2212	0.0226	-0.1683	-0.102	0.0353	-0.011	0.0647	0.051	0.0007	0.0539	-0.0339	0.2423	67.6577	-38.4246	1.0417
34	0.1398	0.1274	0.1269	0.1146	0.1078	0.1085	-0.1454	-0.1574	-0.2002	0.3136	0.3169	-0.0459	0.1277	0.1754	0.1022	0.4773	0.2434	0.0003	0.5152	0.0308	0.2913	66.4835	-32.1116	32.3512
35	0.1173	0.1313	0.0279	0.1558	-0.0054	0.0268	0.0894	0.0424	-0.2872	0.081	0.0465	-0.1073	-0.073	0.0001	0.3132	0.105	-0.0894	0.013	-0.0892	0.0303	0.2247	36.7721	-29.2106	79.844
36	0.0178	-0.0287	-0.0172	0.0359	0.0042	0.0711	-0.0018	0.2824	-0.0765	-0.158	-0.0131	-0.0269	-0.0095	-0.0426	0.0364	0.2853	0.0053	-0.0679	0.3971	-0.0909	0.2152	23.5707	-20.5516	45.8744
37	0.0378	0.04	0.0047	0.0525	0.0064	0.0048	0.0041	0.0515	-0.0993	0.052	0.0111	0.0659	0.0675	-0.0344	0.0219	0.0686	-0.1157	0.0412	-0.0442	0.0694	0.493	18.4398	-41.3326	80.2435
38	0.0242	0.0019	0.0018	0.0628	-0.0302	0.0722	-0.0687	-0.0027	-0.0097	0.083	0.0062	0.0513	-0.0199	-0.0504	-0.0866	0.1329	0.0357	0.0652	0.0223	0.02	0.4904	13.6708	-38.8458	81.2783
39	0.031	0.0214	-0.0062	0.0136	-0.0045	0.0082	0.0187	-0.0078	-0.0302	0.0374	-0.0227	-0.074	0.0046	0.0093	-0.0134	0.0647	-0.0537	-0.0172	0.0966	0.0416	0.4615	26.2814	-39.8546	80.6447
40	0.028	-0.0608	0.048	0.1179	-0.1206	0.1512	-0.0714	0.1986	-0.2074	-0.2692	0.2271	0.0798	0.2901	-0.0729	0.1325	0.3107	-0.0859	-0.0218	0.399	-0.1542	0.401	18.2961	-35.1887	50.0895

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'L' and (resid 1 through 25 )	L	1 - 25
2	X-RAY DIFFRACTION	2	chain 'L' and (resid 26 through 65 )	L	26 - 65
3	X-RAY DIFFRACTION	3	chain 'L' and (resid 66 through 94 )	L	66 - 94
4	X-RAY DIFFRACTION	4	chain 'L' and (resid 95 through 105 )	L	95 - 105
5	X-RAY DIFFRACTION	5	chain 'L' and (resid 106 through 117 )	L	106 - 117
6	X-RAY DIFFRACTION	6	chain 'L' and (resid 118 through 154 )	L	118 - 154
7	X-RAY DIFFRACTION	7	chain 'L' and (resid 155 through 176 )	L	155 - 176
8	X-RAY DIFFRACTION	8	chain 'L' and (resid 177 through 217 )	L	177 - 217
9	X-RAY DIFFRACTION	9	chain 'H' and (resid 1 through 17 )	H	1 - 17
10	X-RAY DIFFRACTION	10	chain 'H' and (resid 18 through 60 )	H	18 - 60
11	X-RAY DIFFRACTION	11	chain 'H' and (resid 61 through 83 )	H	61 - 83
12	X-RAY DIFFRACTION	12	chain 'H' and (resid 84 through 119 )	H	84 - 119
13	X-RAY DIFFRACTION	13	chain 'H' and (resid 120 through 196 )	H	120 - 196
14	X-RAY DIFFRACTION	14	chain 'H' and (resid 197 through 222 )	H	197 - 222
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 1 through 94 )	A	1 - 94
16	X-RAY DIFFRACTION	16	chain 'A' and (resid 95 through 117 )	A	95 - 117
17	X-RAY DIFFRACTION	17	chain 'A' and (resid 118 through 217 )	A	118 - 217
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 1 through 17 )	B	1 - 17
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 18 through 53 )	B	18 - 53
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 54 through 76 )	B	54 - 76
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 77 through 91 )	B	77 - 91
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 92 through 142 )	B	92 - 142
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 143 through 222 )	B	143 - 222
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 1 through 25 )	C	1 - 25
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 26 through 52 )	C	26 - 52
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 53 through 94 )	C	53 - 94
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 95 through 105 )	C	95 - 105
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 106 through 117 )	C	106 - 117
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 118 through 154 )	C	118 - 154
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 155 through 178 )	C	155 - 178
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 179 through 216 )	C	179 - 216
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 1 through 40 )	D	1 - 40
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 41 through 119 )	D	41 - 119
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 120 through 222 )	D	120 - 222
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 1 through 105 )	E	1 - 105
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 106 through 216 )	E	106 - 216
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 1 through 60 )	F	1 - 60
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 61 through 98 )	F	61 - 98
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 99 through 119 )	F	99 - 119
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 120 through 223 )	F	120 - 223

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