PDB-6xul: Apo Ab 5b1

ID or keywords:

Entry

Database: PDB / ID: 6xul

Title

Apo Ab 5b1

Components

Heavy chain
Light chain

Keywords

ANTITUMOR PROTEIN / Pancreatic cancer / CA19-9 binder / Diagnosis / Immunotherapy reagent

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.41 Å

Authors

Diskin, R. / Borenstein-Katz, A.

Citation

Journal: J.Mol.Biol. / Year: 2021
Title: Biomolecular Recognition of the Glycan Neoantigen CA19-9 by Distinct Antibodies.
Authors: Borenstein-Katz, A. / Warszawski, S. / Amon, R. / Eilon, M. / Cohen-Dvashi, H. / Leviatan Ben-Arye, S. / Tasnima, N. / Yu, H. / Chen, X. / Padler-Karavani, V. / Fleishman, S.J. / Diskin, R.

History

Deposition	Jan 20, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 3, 2021	Provider: repository / Type: Initial release
Revision 1.1	Aug 11, 2021	Group: Advisory / Database references Category: citation / citation_author ...citation / citation_author / database_2 / pdbx_database_PDB_obs_spr Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2	Sep 29, 2021	Group: Data collection / Database references / Category: citation / citation_author / pdbx_database_proc Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.3	Mar 8, 2023	Group: Advisory / Category: pdbx_database_PDB_obs_spr
Revision 1.4	May 1, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.5	Oct 9, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

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Related structure data

Related structure data	6xtgC 6xudC 6xukC 6xunC C: citing same article (ref.)
Similar structure data	1uz6-3 5xrq-2 1cr9-d 4r7n-8 6x1u-2 4odu-2 5i1d-2 5mp5-2 1uz8-1 1fn4-3 3u0p-2 6y1m-d 1nc2-2 3mcl-d 2orb-2 1kj3-1 1mcl-d 6c5k-2 5t1m-1 4r7d-2 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) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details)

Related structure data

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

A: Heavy chain

B: Light chain

C: Heavy chain

D: Light chain

E: Heavy chain

F: Light chain

G: Heavy chain

I: Light chain

J: Heavy chain

K: Light chain

H: Heavy chain

L: Light chain

290 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Heavy chain

B: Light chain

defined by author&software
Evidence: surface plasmon resonance
48.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Heavy chain

D: Light chain

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

3

E: Heavy chain

F: Light chain

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

4

G: Heavy chain

I: Light chain

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

5

J: Heavy chain

K: Light chain

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

6

H: Heavy chain

L: Light chain

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

Unit cell

Length a, b, c (Å)	155.018, 155.018, 121.781
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	145
Space group name H-M	P3₂

#1: Antibody	Heavy chain Mass: 24823.758 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#2: Antibody	Light chain Mass: 23522.887 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1022 / Source method: isolated from a natural source / Formula: H₂O
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: 2.91 Å³/Da / Density % sol: 57.77 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / Details: NaCl, Bis tris propane pH9, PEG 1500

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

ESRF

/ Beamline: ID23-2 / Wavelength: 0.87313 Å

Detector

Type: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Nov 30, 2018

Radiation

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

Radiation wavelength

Wavelength: 0.87313 Å / Relative weight: 1

Reflection

Resolution: 2.41→47.882 Å / Num. obs: 126118 / % possible obs: 99.7 % / Redundancy: 3.5 % / CC_1/2: 0.991 / R_merge(I) obs: 0.148 / R_pim(I) all: 0.092 / R_rim(I) all: 0.174 / Net I/σ(I): 6.6

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. measured all	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Net I/σ(I) obs	% possible all
2.41-2.49	3.6	1.042	44660	12459	0.476	0.64	1.226	1.1	100
9.33-47.88	3.4	0.046	6990	2067	0.997	0.029	0.055	18.8	94.6

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Processing

Software

Name	Version	Classification
Aimless	0.7.3	data scaling
PHENIX	1.16_3549	refinement
PDB_EXTRACT	3.25	data extraction
xia2		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: Holo Ab 5b1

Resolution: 2.41→47.882 Å / SU ML: 0.35 / Cross valid method: THROUGHOUT / σ(F): 1.97 / Phase error: 24.59

	R_factor	Num. reflection	% reflection
R_free	0.2295	1976	1.57 %
R_work	0.1678	-	-
obs	0.1688	126038	99.72 %

Solvent computation

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

Displacement parameters

B_iso max: 124.91 Å² / B_iso mean: 49.3386 Å² / B_iso min: 17.26 Å²

Refinement step

Cycle: final / Resolution: 2.41→47.882 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19866	0	0	1022	20888
B_iso mean	-	-	-	46.33	-
Num. residues	-	-	-	-	2611

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 (%)
2.41-2.4703	0.3432	138	0.2794	8900	100
2.4703-2.5371	0.3258	138	0.256	8900	100
2.5371-2.6117	0.3369	146	0.244	8861	100
2.6117-2.696	0.2976	136	0.2369	8884	100
2.696-2.7924	0.2799	148	0.2162	8849	100
2.7924-2.9042	0.2624	135	0.2086	8906	100
2.9042-3.0363	0.2661	134	0.1949	8895	100
3.0363-3.1964	0.2363	150	0.1893	8838	100
3.1964-3.3966	0.2588	136	0.1822	8892	100
3.3966-3.6587	0.2217	148	0.1585	8853	100
3.6587-4.0268	0.2102	144	0.1431	8858	100
4.0268-4.609	0.1948	142	0.1219	8857	100
4.609-5.8053	0.1624	144	0.1231	8835	99
5.8053-47.882	0.1934	137	0.1451	8734	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	1.6537	-0.0388	0.2038	1.293	0.4223	1.2522	0.1258	0.0431	-0.0425	0.0046	-0.1564	0.0552	0.0243	-0.1613	0.0323	0.2762	0.0081	0.0051	0.2893	-0.0132	0.1729	-2.5421	-14.2956	0.4092
2	1.0231	0.5552	-0.3139	0.8826	-0.1401	0.983	0.0232	0.1566	-0.0315	-0.0963	0.0303	-0.0692	-0.0757	0.2266	-0.0499	0.3323	0.0043	0.0047	0.403	0.0049	0.247	22.6278	-3.7425	-9.857
3	1.6989	-0.5061	-0.3267	1.9914	-0.1714	1.8518	-0.0123	0.3683	0.1064	-0.3264	-0.0029	-0.153	0.0951	0.2978	0.0124	0.3751	0.0134	0.0546	0.5016	0.0119	0.3018	25.2908	-5.5182	-18.2173
4	3.5097	1.1556	-1.2989	1.9991	0.622	4.2339	0.1839	-0.4855	0.0031	0.0929	-0.2509	-0.0297	-0.1258	0.2582	0.1991	0.3175	0.0531	-0.055	0.2672	0.0096	0.207	17.9497	-28.0541	12.1518
5	2.3465	0.234	-0.3494	1.1623	-0.1941	0.2058	-0.0552	0.0352	-0.3344	0.1349	0.0076	-0.003	0.1156	0.0811	0.025	0.2825	0.0278	-0.011	0.2662	-0.0312	0.228	11.4677	-28.6664	6.8636
6	1.4358	-0.2635	0.2054	1.8813	-0.7248	0.9136	-0.0409	0.1463	0.2147	0.0288	-0.0267	-0.3498	-0.0839	0.2273	0.0389	0.268	-0.0145	-0.0057	0.383	0.0187	0.3178	37.2313	-3.4742	-3.6393
7	1.401	-0.0366	0.0348	1.6488	-0.3282	1.0924	0.0098	0.0584	0.2263	0.1107	0.0024	0.1199	-0.1524	-0.0006	-0.0217	0.3157	0.0091	0.0214	0.3222	0.0344	0.2665	-11.4851	9.0273	-20.5038
8	0.6803	0.5075	-0.1962	1.5981	0.4552	0.8605	0.0415	0.3786	-0.1139	-0.3873	0.0479	0.2294	0.1388	-0.0784	-0.0762	0.4049	-0.019	-0.0623	0.5298	-0.0018	0.2795	-14.6518	-13.8782	-28.686
9	1.9698	-0.2425	-0.0522	0.8271	-0.5178	1.5506	0.0784	0.5335	-0.1638	-0.3456	0.0734	0.1588	0.3699	-0.0528	-0.0925	0.5308	-0.0319	-0.1044	0.5924	-0.0257	0.3142	-18.2708	-20.5285	-34.4949
10	1.946	0.5202	0.6737	3.2365	0.5128	3.1433	0.093	-0.4263	0.551	0.3442	-0.0443	0.5869	0.119	-0.29	-0.0314	0.3824	0.0527	0.1498	0.6569	0.1076	0.5822	-34.7187	-1.9506	-9.2109
11	2.5136	0.2893	-0.142	2.1818	-0.4024	1.1049	0.1268	-0.0945	0.6445	0.0097	0.1506	0.4418	-0.2558	-0.2109	-0.2472	0.2907	0.0102	0.0887	0.4904	0.066	0.5278	-29.5517	-1.459	-17.0544
12	1.4796	-0.1843	0.1186	1.5277	-0.9176	1.0909	-0.1515	-0.0417	-0.0829	-0.2298	0.3771	0.1615	0.1062	-0.1815	-0.2112	0.3179	-0.0452	-0.071	0.4224	0.0256	0.4098	-25.8631	-26.8365	-20.1566
13	2.8116	-0.1234	-0.2788	0.9904	-0.6361	1.4888	-0.3509	0.2063	-0.6864	-0.1179	0.1693	-0.1448	0.5265	-0.0192	0.0724	0.5236	-0.0315	-0.029	0.3899	-0.0965	0.5749	-21.587	-37.3617	-23.0717
14	1.6269	0.117	-0.0345	1.7718	-0.2184	1.0252	-0.0785	-0.0341	-0.1431	-0.0101	0.1067	0.1208	0.1433	0.0403	-0.0269	0.2467	0.0132	0.0044	0.2848	0.0299	0.2218	64.5849	-50.909	16.996
15	1.5184	0.1922	-0.3167	0.8774	0.5601	1.32	-0.3621	-1.2295	0.3064	0.3569	0.3335	-0.0567	-0.0658	0.1498	-0.0217	0.493	0.243	-0.0778	0.9612	-0.1721	0.2808	63.7638	-21.3484	28.6367
16	0.6269	0.5919	-0.0228	3.8329	0.561	3.3342	0.0603	0.1711	-0.2161	-0.6337	-0.1655	0.3976	-0.191	-0.2673	0.1338	0.3334	0.058	-0.062	0.5489	0.0915	0.3726	43.9537	-37.6252	4.7319
17	2.9529	0.3335	0.3732	2.9859	-0.2745	2.3795	-0.0797	0.0118	-0.9058	-0.127	0.4114	0.1187	0.2726	-0.0054	-0.2292	0.2417	0.0088	-0.0455	0.3991	0.0034	0.4525	48.8017	-47.1607	10.2523
18	1.3896	-0.156	0.9835	2.0596	-0.3801	1.922	-0.0411	-0.0505	-0.4245	0.8156	0.2622	0.5188	0.3102	-0.9542	-0.2072	0.3368	0.0031	0.009	0.6654	0.1994	0.8451	39.8279	-49.2469	16.7049
19	1.7847	-0.2043	-1.4465	3.2575	2.0843	7.1336	0.1814	0.2768	-1.1284	0.033	0.5963	0.1798	0.8906	-0.5373	-0.5004	0.3411	-0.0148	-0.1624	0.6829	-0.017	0.6774	39.9853	-46.4245	5.9027
20	2.2725	-0.4758	0.3432	3.0055	-0.032	1.1307	-0.1116	0.1996	-0.2516	0.0405	0.1173	0.1517	-0.0066	-0.1582	0.0362	0.2597	0.0196	0.0065	0.423	0.0506	0.2919	49.0982	-42.3619	9.0918
21	2.3888	0.1349	-0.0812	1.5683	-0.1754	1.1769	-0.1179	-0.4272	0.434	0.275	0.2379	-0.2948	-0.1224	0.0304	-0.1396	0.4232	0.0857	-0.1132	0.5001	-0.2002	0.4263	57.0907	-11.8309	18.9383
22	1.8049	-0.8224	0.1701	1.4923	0.0097	1.4399	-0.3601	-0.1592	0.8145	0.0258	0.505	-0.2774	-0.3089	0.1348	-0.0681	0.4261	0.0158	-0.0661	0.521	-0.1714	0.544	60.6966	-10.482	16.2781
23	4.2898	1.6296	0.4557	1.1408	-0.5099	1.1912	-0.1591	-0.3229	0.3948	0.2171	0.4974	-0.5367	-0.4209	0.2629	-0.1772	0.3988	0.0596	-0.1326	0.4932	-0.254	0.6466	53.8048	-3.2249	18.45
24	0.496	0.1496	0.3314	2.6625	-0.0413	2.8896	0.1634	-0.0561	0.3972	0.1925	0.212	0.0629	-0.079	-0.1013	-0.3057	0.2524	0.0335	-0.0158	0.2269	0.028	0.1926	69.7134	-45.8561	-40.076
25	1.6942	0.2182	-0.0947	1.7092	0.2476	0.9931	-0.0829	-0.0305	-0.1495	-0.0376	0.0062	-0.0026	0.1589	0.0618	0.0752	0.3086	0.0124	0.0365	0.3212	-0.0187	0.2306	66.556	-53.8775	-46.0091
26	1.0945	0.8311	-0.1683	2.0206	0.1016	0.7667	-0.0782	-0.0679	0.117	-0.0519	0.0476	0.3152	0.2281	-0.0647	-0.0062	0.2818	-0.0088	0.008	0.2803	-0.0107	0.2508	58.854	-52.1014	-44.7781
27	0.952	0.3908	0.1262	1.0851	-0.1847	1.536	0.0735	-0.1273	0.0579	0.1302	-0.0712	0.184	-0.1788	-0.0125	-0.0156	0.3338	0.005	0.0293	0.3124	-0.036	0.2504	65.2309	-24.7713	-34.7103
28	1.907	-0.4189	-0.5181	1.621	-0.2188	1.7406	0.2141	-0.3903	0.1835	0.4258	-0.054	0.1796	-0.286	-0.0247	-0.1065	0.4049	-0.0041	0.058	0.3877	-0.08	0.327	62.5415	-23.0081	-26.4979
29	1.3669	0.5457	-0.2431	4.3319	1.3112	3.8079	0.1205	0.0783	-0.046	-0.8696	-0.2767	0.375	-0.628	-0.0223	0.3125	0.3133	0.0236	-0.058	0.3853	0.054	0.3809	45.2064	-38.4449	-57.3036
30	0.7602	0.125	-0.2128	1.6618	0.4529	0.5407	-0.0674	0.1201	-0.0224	-0.0248	-0.0169	0.3884	0.0466	-0.0896	0.0926	0.2666	0.0049	-0.0064	0.4082	-0.0264	0.3712	46.5271	-44.4905	-51.7103
31	1.6321	0.3449	0.2654	1.7009	0.0338	1.0609	-0.1081	-0.0351	0.166	0.0231	-0.0209	0.0537	-0.307	-0.0443	0.115	0.3285	0.0155	-0.0008	0.2702	-0.0469	0.3341	60.3942	-11.3724	-41.3584
32	3.3639	-1.2202	-1.3918	1.4179	0.1021	1.9977	-0.1482	-0.4196	0.3382	0.0383	0.5716	-0.5234	0.0629	0.4997	-0.2194	0.3171	0.043	0.0058	0.4011	-0.1329	0.3591	-2.2406	-82.091	11.1946
33	1.6149	-0.6976	-0.5708	1.5691	0.0322	1.127	-0.0459	0.0802	0.1288	0.047	0.2175	-0.072	0.1941	-0.0509	-0.1385	0.3307	0.0029	-0.0239	0.3672	-0.0703	0.3498	-11.0044	-80.615	5.6416
34	3.6062	-0.5574	-0.2597	1.0386	-0.5415	1.0088	-0.1162	-0.0835	0.1276	0.1604	0.2253	0.0702	-0.0948	-0.1076	-0.1003	0.3394	0.0719	-0.0298	0.3836	-0.0895	0.4472	-10.923	-72.7963	7.2532
35	0.9292	0.2454	0.1353	0.6893	-0.5042	0.9217	0.1222	-0.0474	-0.1532	0.0705	-0.0384	-0.3238	-0.1911	0.2025	-0.0426	0.4329	0.0175	-0.0679	0.4968	-0.1911	0.6949	17.1306	-71.5114	17.8923
36	0.7993	0.0005	0.3519	1.4642	0.1431	1.4048	0.326	0.0383	-0.4897	0.6686	-0.0056	-0.4312	-0.0174	0.2482	-0.1177	0.6093	0.0051	-0.1779	0.6516	-0.0651	0.679	16.7967	-73.4926	27.1217
37	2.3205	0.2704	0.7949	2.5085	0.9258	2.8988	-0.1697	0.2868	0.449	-0.8922	0.1187	-0.6486	-0.6115	0.1465	0.1245	0.5587	-0.01	0.0858	0.4765	0.0729	0.8741	-1.4281	-55.463	-4.9032
38	1.9662	-0.1969	-0.1054	1.8511	-0.2632	1.1279	0.1464	0.1611	0.6037	-0.1836	0.0646	0.1578	-0.1219	-0.1171	-0.2396	0.3843	0.0413	-0.0626	0.366	-0.0055	0.7205	-11.3077	-58.3434	0.527
39	2.5078	-0.2233	0.9188	1.1485	-0.735	0.772	0.2536	0.1459	0.6745	0.2085	-0.1024	0.0861	0.1338	0.0382	-0.0492	0.4595	-0.0174	0.0157	0.4008	-0.0406	0.7781	-1.4653	-59.6452	0.4697
40	1.4456	-0.5362	-0.2608	0.5894	0.4158	1.1771	-0.0134	-0.0259	-0.009	-0.0697	-0.0691	-0.0224	-0.1054	0.3066	0.1157	0.4555	-0.0007	-0.0433	0.5895	-0.1171	0.9214	24.9375	-64.2476	10.8977
41	1.6841	-0.6074	0.1326	1.7191	-0.5165	0.9178	0.205	0.192	0.2254	0.0137	-0.4537	-0.8935	0.1441	0.3953	0.131	0.5222	0.0694	-0.0523	0.6885	0.0006	1.0387	34.0919	-65.1925	11.821
42	2.6438	0.1799	-0.6882	0.7419	-0.1712	2.1997	0.0235	0.0728	0.3842	0.2857	0.1094	0.2486	-0.0642	0.0068	-0.1705	0.392	-0.054	0.0779	0.3304	0.1276	0.4043	-2.3362	-82.0104	-49.7154
43	0.9835	-1.3785	-0.7189	2.3726	1.6617	1.9481	-0.2718	0.1704	0.4859	0.7928	0.18	0.8182	0.4893	-0.4812	0.0347	0.3472	0.0195	0.1348	0.3915	0.1449	0.8742	-14.7214	-77.9111	-46.7523
44	1.1149	0.7674	0.8409	1.7829	-0.0535	0.9487	-0.4459	0.4429	0.151	-0.2653	0.31	0.5785	-0.088	-0.0034	0.0348	0.3102	-0.0612	-0.0553	0.4937	0.2793	0.6525	-6.6611	-75.3337	-59.0553
45	5.2628	-0.3212	-1.2783	1.8155	0.0479	1.9463	0.142	0.3888	0.0802	0.1539	-0.1719	0.8387	-0.4134	-0.1177	-0.0989	0.4258	-0.0906	-0.0914	0.4515	0.2187	0.9379	-18.2801	-81.3496	-59.9844
46	1.7739	0.4441	-0.3031	1.7431	0.0993	0.7728	-0.0686	0.263	0.1618	0.1366	0.1425	0.5802	0.1117	-0.2059	-0.0873	0.3532	-0.0147	-0.0273	0.4111	0.1388	0.5877	-8.3937	-82.6045	-54.9691
47	3.449	-0.8756	0.5945	0.5082	-0.3444	0.7643	-0.1338	0.5441	0.5292	0.0212	0.0918	0.9338	-0.1823	-0.2179	-0.0549	0.4036	-0.0057	0.003	0.4657	0.2158	1.0226	-12.5512	-72.2307	-53.8494
48	1.7395	-0.0257	-0.0181	1.6063	0.2328	0.9637	-0.2834	-0.313	0.3709	0.3598	0.3222	0.1989	0.0382	0.2475	-0.0218	0.3215	0.0306	-0.0261	0.4402	-0.0139	0.3631	17.4859	-71.209	-43.5016
49	2.4252	1.2812	1.5044	3.7893	2.4775	3.917	-0.2973	-0.5738	0.234	0.5321	0.1368	0.0195	0.0276	0.0318	0.1879	0.5078	0.0764	-0.043	0.5041	-0.0042	0.472	14.5396	-72.0961	-35.1509
50	0.981	-0.5479	-0.7428	1.6919	-0.2073	2.0389	-0.2327	-1.0055	0.3237	0.7775	0.3102	-0.5917	0.2063	0.4473	-0.0191	0.6037	0.1851	-0.1466	0.8317	-0.1163	0.4395	20.4692	-74.1396	-33.4307
51	1.6238	0.221	-0.1872	1.8912	0.3109	1.725	-0.0274	0.8329	0.3836	-0.3068	0.1353	0.1234	-0.023	-0.0271	0.1002	0.5151	-0.0529	-0.1093	0.6099	0.4207	1.1853	-1.4035	-55.7033	-66.1894
52	1.1475	-0.6616	0.4515	0.4223	-0.053	1.13	0.2459	0.6336	0.4436	-0.0663	-0.0859	0.9362	0.1992	0.1199	-0.0767	0.4114	0.0587	-0.087	0.5788	0.3302	1.1381	-9.7914	-62.5597	-61.3939
53	1.2726	-0.6045	0.0199	0.545	-0.7087	2.2312	0.3858	-0.0576	0.44	0.1137	-0.192	0.3194	-0.687	-0.3558	0.0832	0.5355	0.0238	-0.0268	0.6188	0.2362	1.1527	-14.295	-54.5533	-55.0605
54	0.5478	0.2737	1.2392	1.0046	1.7884	4.6982	-0.0199	0.2212	0.2299	-0.5185	-0.2463	-0.0778	-0.0963	-0.3871	0.1682	0.5831	0.0286	-0.1676	0.6966	0.3648	1.1786	-10.8626	-53.8352	-65.7328
55	1.6753	0.1731	-0.6096	0.733	-0.409	0.394	0.3692	0.3	0.5895	-0.0187	0.0314	0.3111	-0.1248	-0.2091	-0.338	0.5211	-0.0521	0.0172	0.4567	0.3332	1.1469	-3.6232	-58.033	-58.6586
56	1.0663	-0.4302	0.0845	0.321	0.3942	0.5926	-0.0641	0.412	0.4093	-0.2094	0.0617	0.22	-0.0088	0.1799	-0.0179	0.4144	-0.0126	-0.1152	0.4843	0.2682	0.8805	0.3468	-60.9968	-62.7725
57	2.4217	-0.5747	-0.4325	2.6697	-0.2832	1.1115	-0.006	-0.1368	0.3138	-0.1479	0.3616	0.0441	0.1271	0.2444	-0.3405	0.2952	-0.0249	-0.0517	0.4598	-0.0476	0.5571	27.4088	-65.5442	-49.1528
58	0.2144	0.084	0.0611	0.604	0.582	1.2298	-0.1877	-0.0717	0.4963	-0.4155	0.456	0.0158	-0.265	0.2636	-0.1861	0.3984	-0.0385	0.0314	0.4852	0.0621	0.7031	21.5853	-62.4804	-54.0925
59	1.54	-0.2117	0.6369	1.5924	-0.3416	0.8085	0.0337	0.3401	-0.2947	-0.2427	0.0748	-0.3193	0.1807	0.2761	-0.1341	0.3635	0.0333	-0.0764	0.5799	-0.0259	0.741	34.7619	-70.0695	-50.9111
60	2.3542	-1.1593	0.2238	4.316	-0.8341	1.7126	-0.1161	0.0179	0.5119	0.3021	0.3377	-0.0666	-0.1897	0.0937	-0.1328	0.347	-0.0017	-0.0487	0.566	-0.0191	0.7791	33.8348	-57.8377	-50.0446

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 (resid 1 through 111 )	A	1 - 111
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 112 through 175 )	A	112 - 175
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 176 through 215 )	A	176 - 215
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 1 through 24 )	B	1 - 24
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 25 through 113 )	B	25 - 113
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 114 through 213 )	B	114 - 213
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 1 through 100E)	C	1 - 100
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 100F through 157 )	C	100
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 158 through 215 )	C	158 - 215
10	X-RAY DIFFRACTION	10	chain 'D' and (resid 1 through 24 )	D	1 - 24
11	X-RAY DIFFRACTION	11	chain 'D' and (resid 25 through 128 )	D	25 - 128
12	X-RAY DIFFRACTION	12	chain 'D' and (resid 129 through 174 )	D	129 - 174
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 175 through 213 )	D	175 - 213
14	X-RAY DIFFRACTION	14	chain 'E' and (resid 1 through 111 )	E	1 - 111
15	X-RAY DIFFRACTION	15	chain 'E' and (resid 112 through 215 )	E	112 - 215
16	X-RAY DIFFRACTION	16	chain 'F' and (resid 1 through 24 )	F	1 - 24
17	X-RAY DIFFRACTION	17	chain 'F' and (resid 25 through 48 )	F	25 - 48
18	X-RAY DIFFRACTION	18	chain 'F' and (resid 49 through 61 )	F	49 - 61
19	X-RAY DIFFRACTION	19	chain 'F' and (resid 62 through 75 )	F	62 - 75
20	X-RAY DIFFRACTION	20	chain 'F' and (resid 76 through 106 )	F	76 - 106
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 107 through 150 )	F	107 - 150
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 151 through 197 )	F	151 - 197
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 198 through 213 )	F	198 - 213
24	X-RAY DIFFRACTION	24	chain 'G' and (resid 1 through 17 )	G	1 - 17
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 18 through 87 )	G	18 - 87
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 88 through 111 )	G	88 - 111
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 112 through 175 )	G	112 - 175
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 176 through 215 )	G	176 - 215
29	X-RAY DIFFRACTION	29	chain 'I' and (resid 1 through 24 )	I	1 - 24
30	X-RAY DIFFRACTION	30	chain 'I' and (resid 25 through 113 )	I	25 - 113
31	X-RAY DIFFRACTION	31	chain 'I' and (resid 114 through 213 )	I	114 - 213
32	X-RAY DIFFRACTION	32	chain 'J' and (resid 1 through 17 )	J	1 - 17
33	X-RAY DIFFRACTION	33	chain 'J' and (resid 18 through 87 )	J	18 - 87
34	X-RAY DIFFRACTION	34	chain 'J' and (resid 88 through 111 )	J	88 - 111
35	X-RAY DIFFRACTION	35	chain 'J' and (resid 112 through 189 )	J	112 - 189
36	X-RAY DIFFRACTION	36	chain 'J' and (resid 190 through 215 )	J	190 - 215
37	X-RAY DIFFRACTION	37	chain 'K' and (resid 1 through 24 )	K	1 - 24
38	X-RAY DIFFRACTION	38	chain 'K' and (resid 25 through 75 )	K	25 - 75
39	X-RAY DIFFRACTION	39	chain 'K' and (resid 76 through 113 )	K	76 - 113
40	X-RAY DIFFRACTION	40	chain 'K' and (resid 114 through 174 )	K	114 - 174
41	X-RAY DIFFRACTION	41	chain 'K' and (resid 175 through 213 )	K	175 - 213
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 1 through 17 )	H	1 - 17
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 18 through 33 )	H	18 - 33
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 34 through 51 )	H	34 - 51
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 52 through 63 )	H	52 - 63
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 64 through 95 )	H	64 - 95
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 96 through 111 )	H	96 - 111
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 112 through 189 )	H	112 - 189
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 190 through 203 )	H	190 - 203
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 204 through 215 )	H	204 - 215
51	X-RAY DIFFRACTION	51	chain 'L' and (resid 1 through 24 )	L	1 - 24
52	X-RAY DIFFRACTION	52	chain 'L' and (resid 25 through 48 )	L	25 - 48
53	X-RAY DIFFRACTION	53	chain 'L' and (resid 49 through 61 )	L	49 - 61
54	X-RAY DIFFRACTION	54	chain 'L' and (resid 62 through 75 )	L	62 - 75
55	X-RAY DIFFRACTION	55	chain 'L' and (resid 76 through 92 )	L	76 - 92
56	X-RAY DIFFRACTION	56	chain 'L' and (resid 93 through 113 )	L	93 - 113
57	X-RAY DIFFRACTION	57	chain 'L' and (resid 114 through 150 )	L	114 - 150
58	X-RAY DIFFRACTION	58	chain 'L' and (resid 151 through 174 )	L	151 - 174
59	X-RAY DIFFRACTION	59	chain 'L' and (resid 175 through 197 )	L	175 - 197
60	X-RAY DIFFRACTION	60	chain 'L' and (resid 198 through 213 )	L	198 - 213

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