PDB-4zg1: Crystal structure of a nanobody raised against KDM5B

ID or keywords:

Entry

Database: PDB / ID: 4zg1

Title

Crystal structure of a nanobody raised against KDM5B

Components

NB17

Keywords

PROTEIN BINDING / Nanobody / Single domain antibody / CDR3 loop / beta sandwich

Function / homology

Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta

Function and homology information

Biological species

Lama glama (llama)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.85 Å

Authors

Wiuf, A. / Kristensen, O. / Gajhede, M.

Citation

Journal: Acta Crystallogr.,Sect.F / Year: 2015
Title: Structure and binding properties of a cameloid nanobody raised against KDM5B.
Authors: Wiuf, A. / Kristensen, L.H. / Kristensen, O. / Dorosz, J. / Jensen, J. / Gajhede, M.

History

Deposition	Apr 22, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	May 6, 2015	Provider: repository / Type: Initial release
Revision 1.1	Oct 21, 2015	Group: Database references
Revision 1.2	Jan 17, 2018	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.3	Oct 9, 2019	Group: Data collection / Category: reflns_shell / Item: _reflns_shell.pdbx_Rsym_value
Revision 1.4	Oct 16, 2019	Group: Data collection / Category: reflns_shell Item: _reflns_shell.pdbx_Rpim_I_all / _reflns_shell.pdbx_Rsym_value
Revision 1.5	Jan 10, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / diffrn_radiation_wavelength / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.6	Oct 23, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4zg1.cif.gz	299.4 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4zg1_validation.pdf.gz	452.4 KB	Display	wwPDB validaton report
Full document	4zg1_full_validation.pdf.gz	457.1 KB	Display
Data in XML	4zg1_validation.xml.gz	34.5 KB	Display
Data in CIF	4zg1_validation.cif.gz	50.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zg/4zg1 ftp://data.pdbj.org/pub/pdb/validation_reports/zg/4zg1	HTTPS FTP

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Related structure data

Related structure data	3ezjS S: Starting model for refinement
Similar structure data	3dj3-4 1shm-3 2w1w-1 3kuj-d 5wbh-5 6dba-2 6dba-1 6xxn-7 1a7e-d 3qxw-1 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) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

Related structure data

3ezjS

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	#136 - Apr 2011 Nanobodies similarity (1) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

Deposited unit

A: NB17

B: NB17

C: NB17

D: NB17

E: NB17

F: NB17

74.9 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: NB17

defined by author
12.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: NB17

defined by author
12.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: NB17

defined by author
12.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: NB17

defined by author
12.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: NB17

defined by author
12.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: NB17

defined by author
12.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	91.520, 91.520, 184.590
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	95
Space group name H-M	P4₃22

Components on special symmetry positions

ID	Model	Components
1	1	B-304- HOH
2	1	E-300- HOH
3	1	E-321- HOH

#1: Antibody	NB17 Mass: 12479.952 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lama glama (llama) / Plasmid: pHEN6c / Production host: Escherichia Coli (E. coli) / Strain (production host): WK6
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 730 / 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: 2.58 Å³/Da / Density % sol: 52.34 %
Crystal grow	Temperature: 279 K / Method: vapor diffusion, sitting drop / pH: 7.4 / Details: 50mM Hepes, 150mM Nacl, 0,133 M NH4NO3 14% PEG4000 / PH range: 7,4

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Data collection

Diffraction

Mean temperature: 110 K

Diffraction source

Source:

SYNCHROTRON / Site:

MAX II

/ Beamline: I911-3 / Wavelength: 1 Å

Detector

Type: MAR CCD 165 mm / Detector: CCD / Date: Dec 12, 2014

Radiation

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

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Redundancy: 7.5 % / Number: 510190 / R_sym value: 0.11 / D res high: 1.85 Å / D res low: 41.206 Å / Num. obs: 67728 / % possible obs: 100

Diffraction reflection shell

Highest resolution (Å)	Lowest resolution (Å)	ID	R_merge(I) obs	R_sym value	Redundancy
8.27	41.21	1	0.044	0.044	6.3
5.85	8.27	1	0.052	0.052	7.3
4.78	5.85	1	0.056	0.056	7.3
4.14	4.78	1	0.057	0.057	7.3
3.7	4.14	1	0.065	0.065	7.2
3.38	3.7	1	0.07	0.07	7.2
3.13	3.38	1	0.076	0.076	7.5
2.93	3.13	1	0.091	0.091	7.7
2.76	2.93	1	0.105	0.105	7.8
2.62	2.76	1	0.131	0.131	7.7
2.49	2.62	1	0.157	0.157	8
2.39	2.49	1	0.178	0.178	8.1
2.29	2.39	1	0.203	0.203	8.1
2.21	2.29	1	0.235	0.235	7.9
2.14	2.21	1	0.252	0.252	8.1
2.07	2.14	1	0.291	0.291	8.2
2.01	2.07	1	0.409	0.409	7.8
1.95	2.01	1	0.421	0.421	7.6
1.9	1.95	1	0.566	0.566	6.8
1.85	1.9	1	0.67	0.67	5.6

Reflection

Resolution: 1.85→41.21 Å / Num. all: 67728 / Num. obs: 67728 / % possible obs: 100 % / Redundancy: 7.5 % / B_iso Wilson estimate: 20.15 Å² / R_merge(I) obs: 0.11 / R_pim(I) all: 0.043 / R_rim(I) all: 0.118 / R_sym value: 0.11 / Net I/av σ(I): 5.513 / Net I/σ(I): 12.2 / Num. measured all: 510190

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured all	Num. unique all	R_pim(I) all	R_sym value	Net I/σ(I) obs	% possible all
1.85-1.9	5.6	0.67	12.1	5674	896	0.306	0.67	24.6	99.8
8.27-41.21	6.3	0.044	11.4	10913	1503	0.02	0.052	25.5	98.9

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Phasing

Phasing	Method: molecular replacement
Phasing MR	Model details: Phaser MODE: MR_AUTO

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Processing

Software

Name	Version	Classification
PHENIX		refinement
SCALA	3.3.21	data scaling
PDB_EXTRACT	3.15	data extraction
PHASER		phasing
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3EZJ chain A

3ezj

Resolution: 1.85→41.206 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 21.33 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2349	3308	4.89 %	Random Selection
R_work	0.186	64347	-	-
obs	0.1884	67655	99.95 %	-

Solvent computation

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

Displacement parameters

B_iso max: 69.43 Å² / B_iso mean: 27.013 Å² / B_iso min: 10.38 Å²

Refinement step

Cycle: final / Resolution: 1.85→41.206 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5232	0	0	730	5962
B_iso mean	-	-	-	34.77	-
Num. residues	-	-	-	-	701

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	5577
X-RAY DIFFRACTION	f_angle_d	1.156	7552
X-RAY DIFFRACTION	f_chiral_restr	0.042	830
X-RAY DIFFRACTION	f_plane_restr	0.005	996
X-RAY DIFFRACTION	f_dihedral_angle_d	13.148	2031

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 24 / % reflection obs: 100 %

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all
1.85-1.8765	0.3006	134	0.2553	2643	2777
1.8765-1.9045	0.3229	148	0.2683	2610	2758
1.9045-1.9342	0.3336	161	0.2395	2604	2765
1.9342-1.9659	0.2457	140	0.2258	2629	2769
1.9659-1.9998	0.2782	152	0.2067	2639	2791
1.9998-2.0362	0.2643	131	0.2158	2627	2758
2.0362-2.0754	0.2884	111	0.2071	2664	2775
2.0754-2.1177	0.2448	148	0.1935	2641	2789
2.1177-2.1638	0.2167	129	0.1891	2655	2784
2.1638-2.2141	0.2828	129	0.1935	2655	2784
2.2141-2.2695	0.2923	107	0.212	2676	2783
2.2695-2.3308	0.2418	132	0.1941	2673	2805
2.3308-2.3994	0.2851	147	0.1914	2670	2817
2.3994-2.4768	0.25	146	0.1899	2642	2788
2.4768-2.5654	0.2294	131	0.1892	2669	2800
2.5654-2.668	0.2614	139	0.195	2665	2804
2.668-2.7894	0.2438	141	0.1907	2692	2833
2.7894-2.9365	0.233	143	0.183	2677	2820
2.9365-3.1204	0.2456	126	0.1881	2702	2828
3.1204-3.3612	0.2186	136	0.1716	2714	2850
3.3612-3.6993	0.1904	155	0.1619	2708	2863
3.6993-4.2341	0.1878	144	0.1571	2735	2879
4.2341-5.3327	0.1878	132	0.1499	2799	2931
5.3327-41.2158	0.2493	146	0.2021	2958	3104

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	5.4049	1.4337	4.8151	2.4893	2.3835	2.0354	0.0364	0.5714	-0.504	-0.5643	0.1526	-0.0211	0.0064	0.76	-0.0374	0.2979	-0.0502	-0.0145	0.2159	-0.0572	0.2763	85.8917	11.7189	31.7856
2	7.4873	-2.4189	-2.4575	7.2748	0.9711	0.8105	-0.071	-0.4471	0.2255	0.0683	-0.3407	0.2665	-0.0297	-0.0195	0.4136	0.1934	-0.002	-0.098	0.1737	-0.017	0.1938	86.0315	16.0595	56.2707
3	1.5165	-0.2017	-0.5315	2.1041	2.0847	5.0776	0.0922	0.0197	-0.0567	-0.3361	0.1602	-0.2829	-0.6587	0.0997	-0.2936	0.2243	-0.0455	-0.0248	0.108	-0.002	0.2135	85.7902	18.4642	40.6706
4	1.2567	2.7961	0.6532	8.1335	-3.5886	2.0214	-0.5914	0.03	-0.4151	-0.9188	1.0279	0.4113	0.8722	-1.378	-0.4393	0.3943	-0.1149	-0.0222	0.3175	0.0591	0.2402	78.4377	19.1703	25.7526
5	1.4499	-1.0777	1.4237	7.5101	-4.6416	7.5896	-0.0119	0.0345	-0.1817	0.0101	0.1545	0.4936	0.1688	0.1604	-0.1435	0.1756	-0.0101	-0.0213	0.0953	0.0073	0.2038	75.8751	8.8332	43.946
6	4.0226	-1.08	-0.0813	3.3825	-0.3834	3.9152	-0.1239	-0.2981	0.2812	-0.2821	0.3403	0.4794	0.0421	-0.3329	-0.2009	0.1434	-0.0213	-0.0626	0.1477	0.0308	0.2485	71.6395	17.7668	42.0988
7	6.3564	1.6653	-3.7006	5.1837	-2.9457	2.2233	-0.2244	0.2776	0.8156	-0.279	0.4553	0.5781	-0.6004	-0.9996	-0.2757	0.2434	-0.0368	-0.0999	0.129	-0.0017	0.3164	76.6652	22.7814	44.8288
8	1.9718	-0.7998	0.3483	2.3197	1.2228	3.4654	-0.0396	-0.1052	0.0601	-0.1345	0.0302	0.0253	-0.2358	0.0694	0.0317	0.1335	-0.0197	-0.0202	0.1074	0.0022	0.1998	81.0772	16.8811	45.7373
9	7.9078	1.8718	7.7386	3.3558	1.4477	2.4253	-0.2798	0.0913	-0.6219	-0.3403	0.3741	-0.1167	-0.0375	0.2314	-0.0663	0.2136	-0.0109	0.0148	0.2507	0.0118	0.2375	77.1163	7.0526	33.3311
10	8.5586	-1.6552	-3.8263	9.9313	4.9214	2.0123	0.2291	-0.7201	-0.2194	0.6704	0.1059	0.0451	0.8359	0.2299	-0.4658	0.2062	-0.0314	-0.0236	0.1993	0.0519	0.2149	84.44	10.5036	54.6292
11	7.1703	-0.1046	2.5183	3.406	2.7404	3.836	-0.1217	0.6177	0.2512	0.1016	0.2262	-0.6244	-1.1105	0.7289	-0.0091	0.3835	-0.1642	-0.1139	0.3193	0.0109	0.2722	59.6475	32.4802	5.1843
12	5.8941	1.1535	-0.8326	2.0586	0.2419	1.7145	0.2255	-0.0488	-0.3927	-0.1631	-0.1693	0.2824	-0.1242	-0.1774	-0.0406	0.2283	0.0049	-0.0939	0.1437	-0.0039	0.2094	45.0292	27.4653	4.4637
13	8.7165	-3.2133	-6.7319	6.73	5.4912	1.9814	-0.7077	-1.3092	0.5575	0.5549	0.518	-0.0281	0.0728	1.8105	0.1156	0.2505	0.0638	-0.022	0.406	0.0341	0.3129	65.8947	25.0569	13.2031
14	6.4536	-1.1853	1.8499	3.1638	-1.0118	4.2285	0.0384	-0.4922	0.0485	0.1338	0.0553	0.0891	0.1137	-0.3029	-0.0687	0.2077	-0.0369	-0.0694	0.1718	-0.002	0.1528	48.0101	29.8388	17.4148
15	7.7869	0.5616	-4.0941	1.0787	-0.7484	4.4604	-0.2579	0.1901	-0.683	0.1222	0.0749	-0.059	0.5107	0.067	0.2005	0.256	-0.0148	-0.1037	0.1256	0.0034	0.3076	51.8246	21.847	8.9402
16	5.6256	3.1602	0.6886	7.5033	-2.6761	7.7008	0.0599	-0.4952	0.1413	0.0545	0.0417	0.7212	-0.1977	-0.8266	-0.0469	0.2019	0.0525	-0.0723	0.2938	0.0218	0.2301	35.5591	30.1135	12.1337
17	2.1222	-1.3784	1.7693	1.8166	0.1645	4.1122	0.4815	0.6182	0.5875	0.193	-0.2732	-0.2096	-0.284	0.1271	-0.3128	0.2341	0.0163	-0.0276	0.1448	0.0116	0.163	49.8126	34.9781	10.4112
18	9.3921	-2.1649	4.5745	6.493	1.7138	6.7365	0.2578	0.7532	0.6697	-0.2953	0.2968	0.4799	-0.2993	-0.1056	-0.4596	0.2336	-0.0057	-0.0103	0.2684	0.0956	0.2719	58.6097	37.7591	14.1551
19	5.1281	1.1907	0.9048	4.7172	-0.5104	4.6554	-0.0795	0.1264	0.2689	-0.4537	0.0166	0.559	-0.6316	-0.206	0.0955	0.3817	0.109	-0.0715	0.3382	-0.0069	0.2042	39.1582	34.7076	5.7229
20	2.0594	7.4523	1.2841	9.0822	3.6262	5.9007	-0.7013	0.7588	1.0578	-0.819	0.1658	0.5796	-0.231	-0.6849	0.5141	0.294	-0.0633	-0.0637	0.2538	0.0407	0.2374	76.1154	40.2766	12.8629
21	3.6343	-5.6221	4.2385	9.8049	-4.6376	8.7673	0.4837	-0.2466	-0.043	0.1107	-0.5367	-0.4893	0.0798	0.7299	0.0823	0.1948	-0.067	-0.0005	0.1817	0.0205	0.2315	99.5565	40.6215	16.0323
22	9.657	-1.9837	1.9923	1.6002	-0.8485	3.0692	0.2227	-0.495	-0.673	-0.0573	-0.0567	-0.0723	0.0493	-0.3548	-0.216	0.2011	-0.0742	-0.013	0.1349	0.0175	0.161	83.1955	40.3522	18.5229
23	6.1456	-2.9635	-2.4609	2.0696	1.6132	2.6559	-0.2198	0.2966	-0.6537	-0.1434	0.0211	0.2373	0.1927	-0.3514	0.1877	0.1905	-0.0607	0.0205	0.167	-0.0029	0.2208	78.2365	31.6732	16.3717
24	6.8184	4.9135	-5.1195	7.8284	-6.8023	7.3651	0.0555	1.0036	0	-1.4297	0.4205	-0.5678	1.2063	-0.6885	-0.1739	0.6888	-0.2729	0.3172	0.5647	-0.1793	0.4374	90.6894	27.9863	3.6615
25	6.4065	0.7757	2.057	4.0065	-0.968	0.9854	-0.0792	0.2642	-0.6664	-0.5819	-0.2461	-0.3649	0.0004	0.152	0.3363	0.249	-0.0147	0.0388	0.0939	-0.0044	0.1724	84.2832	27.1696	17.4353
26	2.6743	1.6454	-1.2756	3.1384	-0.5833	5.2183	-0.3052	0.0631	-0.8203	-0.1345	-0.0231	-0.1651	0.5523	-0.1372	0.4349	0.2535	-0.0217	0.0403	0.1352	0.0311	0.2635	85.7434	25.3836	22.9193
27	2.2346	0.2511	0.9978	4.9795	-0.7749	2.729	-0.3863	-0.5407	-0.6953	0.7407	0.1238	0.1378	0.6403	-0.0391	0.2365	0.2769	-0.0725	0.0121	0.1441	0.0303	0.1689	88.4952	31.6815	23.8603
28	2.2408	-3.4111	-1.8282	2.9852	0.4053	2.5099	-0.3118	-0.0187	0.4315	0.406	0.1278	-0.0983	-0.045	0.1281	0.1604	0.2464	-0.0583	-0.0283	0.1769	-0.0242	0.1829	82.7854	38.4457	23.0265
29	4.8575	2.4628	1.4537	2.5065	0.2032	4.6016	0.0296	0.0859	-0.3543	-0.146	-0.0832	-0.223	0.5527	0.1904	0.1055	0.2081	0.003	0.0358	0.079	-0.0012	0.1685	92.8088	33.5758	13.1897
30	7.2805	6.23	0.8268	7.2178	2.5404	2.0682	-0.4436	0.5439	0.1163	-0.5146	-0.0007	-0.0426	-0.1489	0.3131	0.5218	0.2381	-0.0671	-0.0556	0.2109	0.0343	0.3838	76.6875	30.8815	8.3052
31	7.0953	-1.4037	4.0543	6.795	-1.4609	8.4773	0.1998	0.2791	0.185	0.4926	-0.4615	-0.4965	0.3395	0.5856	0.2828	0.1929	-0.0185	-0.0005	0.16	0.0457	0.2105	97.706	38.6508	10.6012
32	4.7951	0.9748	-0.1512	9.3506	5.1885	2.023	0.0137	-0.8851	-0.1298	0.9257	-0.2041	-0.5882	1.0238	0.6529	0.154	0.2337	0.0186	-0.0594	0.3071	0.0444	0.3225	78.7813	3.4239	15.2211
33	8.0495	-3.7962	2.2474	7.9584	-4.6178	5.1062	0.3096	0.6325	0.1491	-0.8732	-0.2731	-0.4205	0.0118	-0.7127	0.0856	0.2258	0.0967	0.0325	0.2381	-0.0364	0.2305	75.6518	3.1117	-8.0805
34	2.0507	0.1859	-1.43	2.5524	-0.7936	2.0494	-0.022	-0.3429	-0.2166	0.1973	-0.2694	0.1245	-0.1584	-0.3119	0.2331	0.1227	-0.0406	0.0195	0.1884	0.0207	0.2637	73.0622	3.5692	8.3024
35	5.8438	1.3634	-3.0529	4.7009	-2.2474	6.5285	0.1901	-0.563	-0.1328	0.403	-0.1948	-0.4688	-0.3466	0.1443	-0.0693	0.1747	-0.055	-0.0159	0.1734	-0.011	0.2029	75.2075	12.2844	13.2908
36	1.8474	-0.567	-0.2938	2.5097	-1.2232	3.1086	-0.6315	-0.9522	0.2702	-0.2803	-0.3791	-0.5832	-0.5727	-0.0876	0.2917	0.4588	-1.0395	0.4196	-2.6516	-0.3941	1.1616	87.91	15.4927	0.8898
37	6.5926	0.3514	3.5568	8.1589	0.8328	5.7104	0.2707	-0.7352	0.2574	-0.0288	-0.3053	-0.0505	-0.5027	-0.058	0.0374	0.1676	-0.0232	0.0276	0.1346	0.003	0.1751	71.473	16.5442	9.0026
38	3.9464	1.8557	-0.2377	1.0891	-0.5835	5.418	0.4521	0.1283	0.7659	-0.6428	-0.7581	0.0916	-0.949	-0.1706	0.0742	0.3977	0.0849	0.0885	0.1396	0.1047	0.2977	70.891	18.6491	-0.439
39	3.8422	0.31	-1.6924	5.5832	-5.2997	8.1812	0.0018	0.0685	-0.0626	0.1648	-0.0254	0.1618	-0.1003	-0.5502	-0.0083	0.1529	-0.0135	-0.0036	0.1814	-0.0628	0.2171	68.0027	7.2739	7.703
40	3.9287	0.9163	1.3628	3.2681	1.8212	7.1251	0.1797	0.3411	0.0424	-0.4448	-0.0809	-0.4182	-0.7309	0.257	-0.2039	0.2347	0.0187	0.1198	0.1153	0.0145	0.2925	78.5542	10.1748	-1.2653
41	2.7866	2.3556	0.5584	8.9775	4.7715	8.7019	0.3553	-0.0269	-0.223	0.1064	-0.2567	-0.3886	-0.2349	1.1334	-0.0653	0.2989	-0.0409	-0.0235	0.2712	-0.0574	0.3201	83.3364	12.7652	14.9856
42	2.6033	-0.3706	0.825	2.6898	-3.0361	6.4228	0.3241	0.1304	0.1538	-0.0951	0.275	0.0358	-0.1206	0.3112	-0.6565	0.2959	0.0317	0.1017	0.1605	-0.0287	0.2464	81.1998	4.8908	-4.6926
43	3.8977	-0.0747	0.9735	6.7815	0.9307	2.9614	0.211	-0.7858	-0.0897	0.2585	-0.4069	0.1988	0.0987	-0.6254	0.0845	0.1407	-0.0358	-0.0096	0.4214	-0.0527	0.1271	59.546	40.9255	41.7414
44	2.1919	-0.7807	1.102	7.006	-1.0214	4.1196	0.1943	-0.3591	-0.282	-0.5502	-0.1822	0.5771	0.1178	-0.5375	-0.0294	0.1801	-0.06	-0.0392	0.2218	0.0093	0.2436	56.4291	37.1776	32.011
45	5.9404	-1.1826	-2.102	7.3669	0.5153	6.4476	-0.1145	-0.1796	-0.1722	-0.3828	0.1536	0.0983	-0.1372	0.1926	0.0122	0.1776	-0.0188	-0.0049	0.1286	-0.0385	0.1441	61.8488	37.7029	29.0008
46	0.6823	0.2928	0.3499	6.016	1.789	3.8371	0.4721	0.448	0.2969	-1.2197	-0.1322	-0.3882	-1.1248	-0.328	-0.371	0.3248	0.0309	0.0587	0.2822	0.0188	0.1872	64.3575	46.9282	26.3514
47	2.6835	-1.4419	0.5157	5.8859	-4.8842	5.1201	0.0908	0.0652	-0.2304	-0.1109	-0.0586	0.0489	0.2157	-0.0735	-0.0849	0.1539	-0.0382	-0.0191	0.2019	-0.0376	0.1703	67.5302	38.2831	37.7377
48	2.5043	0.8886	1.907	3.5139	1.1476	2.2305	-0.1292	-0.0621	0.0862	-0.0688	0.3229	0.4853	-0.0166	-0.3632	-0.1322	0.1772	0.0382	0.0335	0.2469	0.0316	0.1619	54.6218	40.53	33.8466
49	2.1485	5.104	-0.6147	6.4144	2.4155	4.3925	-0.1293	-0.027	0.5726	-0.3036	-0.0309	0.8729	-0.3479	-0.3051	0.137	0.2788	0.1871	-0.0127	0.4652	-0.0387	0.2774	54.7489	53.0303	39.8364
50	3.6147	0.6336	0.5593	2.216	-0.6374	4.8419	-0.1096	-0.1017	0.0547	-0.0474	0.0304	-0.0273	-0.1272	-0.4181	0.0074	0.113	-0.0343	-0.04	0.1769	-0.0004	0.1226	49.2725	3.4377	30.4929
51	2.5434	-2.5108	2.5418	5.9718	-3.3505	5.3414	-0.1935	-0.03	0.195	-0.0211	-0.0375	-0.1592	-0.3901	-0.03	0.1566	0.163	-0.0388	-0.0165	0.1046	-0.0095	0.1473	58.9022	7.1246	35.2728
52	4.681	1.4755	-0.9039	4.7132	0.8697	4.609	-0.1942	0.2918	-0.4156	-0.1537	0.1621	-0.5935	-0.0659	0.227	0.0256	0.1179	-0.0368	0.0435	0.1179	-0.0125	0.2267	63.7833	2.662	26.6956
53	6.6465	-5.1872	0.1924	7.3935	-0.7561	2.8512	0.1609	0.4246	0.0899	-0.4673	-0.3127	0.128	-0.1467	0.0502	0.1191	0.17	-0.0669	-0.0222	0.1667	-0.0094	0.1164	53.5375	5.307	23.604
54	1.67	2.1668	0.6788	6.555	1.9812	4.3246	-0.0463	-0.0295	-0.3067	-0.0349	0.0166	-0.1922	0.2657	0.0958	0.001	0.1069	-0.0278	0.0032	0.1391	0.0239	0.2011	56.0137	-3.3775	33.6804
55	7.5872	7.987	1.7533	9.0518	1.7676	2.5725	0.3221	-0.592	0.2734	0.2786	-0.4546	0.3132	-0.1216	0.0796	0.0604	0.1648	-0.0146	-0.0027	0.1373	0.0131	0.2114	58.0295	12.9436	39.0509
56	4.4266	-2.1825	-1.0584	4.9056	-1.0781	4.5464	0.1192	0.0089	-0.6423	0.5232	-0.5313	0.0726	0.7706	-0.3714	0.2739	0.2653	-0.0911	-0.0134	0.1485	0.0442	0.221	50.9215	-8.4097	35.6724

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 7 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 8 through 17 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 18 through 26 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 27 through 32 )	A
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 33 through 44 )	A
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 45 through 63 )	A
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 64 through 72 )	A
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 73 through 96 )	A
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 97 through 110 )	A
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 111 through 117 )	A
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 1 through 7 )	B
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 8 through 26 )	B
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 27 through 32 )	B
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 33 through 66 )	B
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 67 through 82 )	B
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 83 through 90 )	B
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 91 through 96 )	B
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 97 through 110 )	B
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 111 through 117 )	B
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 1 through 7 )	C
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 8 through 17 )	C
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 18 through 26 )	C
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 27 through 39 )	C
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 40 through 45 )	C
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 46 through 52 )	C
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 53 through 63 )	C
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 64 through 72 )	C
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 73 through 82 )	C
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 83 through 96 )	C
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 97 through 110 )	C
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 111 through 117 )	C
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 1 through 7 )	D
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 8 through 17 )	D
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 18 through 26 )	D
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 27 through 39 )	D
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 40 through 45 )	D
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 46 through 56 )	D
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 57 through 66 )	D
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 67 through 82 )	D
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 83 through 96 )	D
41	X-RAY DIFFRACTION	41	chain 'D' and (resid 97 through 110 )	D
42	X-RAY DIFFRACTION	42	chain 'D' and (resid 111 through 116 )	D
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 1 through 26 )	E
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 27 through 44 )	E
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 45 through 56 )	E
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 57 through 66 )	E
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 67 through 82 )	E
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 83 through 110 )	E
49	X-RAY DIFFRACTION	49	chain 'E' and (resid 111 through 117 )	E
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 1 through 26 )	F
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 27 through 45 )	F
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 46 through 66 )	F
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 67 through 82 )	F
54	X-RAY DIFFRACTION	54	chain 'F' and (resid 83 through 96 )	F
55	X-RAY DIFFRACTION	55	chain 'F' and (resid 97 through 110 )	F
56	X-RAY DIFFRACTION	56	chain 'F' and (resid 111 through 117 )	F

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