PDB-6xxn: Crystal structure of NB7, a nanobody targeting prostate specific ...

ID or keywords:

Entry

Database: PDB / ID: 6xxn

Title

Crystal structure of NB7, a nanobody targeting prostate specific membrane antigen

Components

NB_7_a,b,c,f
NB_7_g
NB_7_h

Keywords

ANTITUMOR PROTEIN / Nanobody / prostate specific membrane / antigen / antibody drug conjugate / cancer imaging / anti-cancer drugs

Biological species

Camelus dromedarius (Arabian camel)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.65 Å

Authors

Shahar, A. / Rosenfeld, L. / Papo, N.

Funding support

Israel, 1items

Citation

Journal: J.Med.Chem. / Year: 2020
Title: Nanobodies Targeting Prostate-Specific Membrane Antigen for the Imaging and Therapy of Prostate Cancer.
Authors: Rosenfeld, L. / Sananes, A. / Zur, Y. / Cohen, S. / Dhara, K. / Gelkop, S. / Ben Zeev, E. / Shahar, A. / Lobel, L. / Akabayov, B. / Arbely, E. / Papo, N.

History

Deposition	Jan 28, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 10, 2020	Provider: repository / Type: Initial release
Revision 1.1	Aug 5, 2020	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.2	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

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6xxn.cif.gz	401 KB	Display	PDBx/mmCIF format
PDB format	pdb6xxn.ent.gz	333.8 KB	Display	PDB format
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Validation report

Summary document	6xxn_validation.pdf.gz	507.5 KB	Display	wwPDB validaton report
Full document	6xxn_full_validation.pdf.gz	526.4 KB	Display
Data in XML	6xxn_validation.xml.gz	37.5 KB	Display
Data in CIF	6xxn_validation.cif.gz	50.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xx/6xxn ftp://data.pdbj.org/pub/pdb/validation_reports/xx/6xxn	HTTPS FTP

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Related structure data

Related structure data	6xxoC 6xxpC 5m7qS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7ad0-4 3qxv-3 6dba-2 3dwt-5 3dj3-4 1f6s-2 3qxw-2 3qxv-2 6dba-1 6cnw-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) 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

6xxoC

6xxpC

5m7qS

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	#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: NB_7_a,b,c,f

B: NB_7_a,b,c,f

C: NB_7_a,b,c,f

D: NB_7_a,b,c,f

E: NB_7_a,b,c,f

F: NB_7_a,b,c,f

G: NB_7_g

H: NB_7_h

hetero molecules

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

1

A: NB_7_a,b,c,f

hetero molecules

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

2

B: NB_7_a,b,c,f

hetero molecules

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

3

C: NB_7_a,b,c,f

hetero molecules

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

4

D: NB_7_a,b,c,f

hetero molecules

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

5

E: NB_7_a,b,c,f

hetero molecules

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

6

F: NB_7_a,b,c,f

hetero molecules

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

7

G: NB_7_g

hetero molecules

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

8

H: NB_7_h

hetero molecules

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

Unit cell

Length a, b, c (Å)	53.563, 171.716, 83.479
Angle α, β, γ (deg.)	90.00, 91.81, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Antibody	NB_7_a,b,c,f Mass: 16066.593 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Camelus dromedarius (Arabian camel) / Production host: Escherichia coli (E. coli)
#2: Antibody	NB_7_g Mass: 16039.567 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Camelus dromedarius (Arabian camel) / Production host: Escherichia coli (E. coli)
#3: Antibody	NB_7_h Mass: 16081.563 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Camelus dromedarius (Arabian camel) / Production host: Escherichia coli (E. coli)
#4: Chemical	... ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: SO₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 11 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.99 Å³/Da / Density % sol: 58.8 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: 1.7M (NH4)2SO4, 6.57% 2-Propanol

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.97625 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: May 20, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97625 Å / Relative weight: 1
Reflection	Resolution: 2.65→47.2 Å / Num. obs: 45149 / % possible obs: 98.92 % / Redundancy: 4.5 % / CC_1/2: 0.993 / R_pim(I) all: 0.067 / Net I/σ(I): 8.49
Reflection shell	Resolution: 2.65→2.77 Å / Num. unique obs: 7226 / CC_1/2: 0.485

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Processing

Software

Name	Version	Classification
PHENIX	(1.11.1_2575: ???)	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5M7Q

5m7q

Resolution: 2.65→47.2 Å / SU ML: 0.35 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.47

	R_factor	Num. reflection	% reflection
R_free	0.2309	2120	4.91 %
R_work	0.182	-	-
obs	0.1844	43210	98.93 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.65→47.2 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7615	0	105	11	7731

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.012	7895
X-RAY DIFFRACTION	f_angle_d	1.645	10719
X-RAY DIFFRACTION	f_dihedral_angle_d	12.525	4543
X-RAY DIFFRACTION	f_chiral_restr	0.072	1108
X-RAY DIFFRACTION	f_plane_restr	0.011	1380

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.65-2.7116	0.2975	153	0.2874	2718	X-RAY DIFFRACTION	99
2.7116-2.7794	0.3044	156	0.2656	2746	X-RAY DIFFRACTION	99
2.7794-2.8546	0.3543	131	0.2498	2743	X-RAY DIFFRACTION	99
2.8546-2.9386	0.283	124	0.2498	2757	X-RAY DIFFRACTION	99
2.9386-3.0334	0.3368	136	0.244	2742	X-RAY DIFFRACTION	99
3.0334-3.1418	0.3097	136	0.2243	2766	X-RAY DIFFRACTION	99
3.1418-3.2676	0.2687	135	0.2127	2696	X-RAY DIFFRACTION	99
3.2676-3.4162	0.2737	144	0.1953	2667	X-RAY DIFFRACTION	97
3.4162-3.5963	0.2292	158	0.1881	2757	X-RAY DIFFRACTION	100
3.5963-3.8215	0.24	130	0.1773	2788	X-RAY DIFFRACTION	100
3.8215-4.1164	0.215	133	0.1484	2744	X-RAY DIFFRACTION	99
4.1164-4.5304	0.1603	129	0.1228	2744	X-RAY DIFFRACTION	99
4.5304-5.1852	0.1548	149	0.1299	2704	X-RAY DIFFRACTION	98
5.1852-6.5301	0.2301	148	0.175	2764	X-RAY DIFFRACTION	100
6.5301-47.2	0.222	158	0.1927	2754	X-RAY DIFFRACTION	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	5.4271	0.1332	0.067	1.584	2.0584	2.7199	0.1774	-0.2478	0.1771	0.1421	-0.0699	0.1994	-0.1196	-0.3094	0.0678	0.487	0.0067	-0.0294	0.532	-0.0496	0.5861	51.0707	218.0388	121.1465
2	4.9232	-0.3903	1.5571	0.9621	1.554	5.3654	-0.0937	0.2091	0.454	0.0519	0.1695	-0.1995	-0.7122	0.1912	-0.307	0.341	-0.0261	-0.0364	0.2712	0.0554	0.4129	60.5508	216.0131	115.9285
3	9.1582	-0.3801	-2.3539	8.1012	0.8757	4.1671	-0.9666	-0.7735	0.3367	1.2915	0.4003	0.1146	-1.2153	0.1878	0.2507	0.7459	0.064	0.0092	0.5205	-0.0531	0.6106	56.7356	227.9604	131.4211
4	4.1217	-1.2376	0.0764	7.0393	5.379	4.5112	-0.0347	-0.2693	0.0822	0.2594	0.5967	-0.8557	0.1675	0.4189	-0.3208	0.3612	0.008	-0.0882	0.4416	-0.0497	0.6208	65.0567	215.0292	120.6057
5	3.1511	-0.1463	0.3973	2.475	-0.1652	1.959	-0.1602	0.1196	-0.2652	0.3221	0.0635	-0.0915	0.2253	0.0965	0.1223	0.4571	-0.0176	0.0031	0.3229	-0.0025	0.7139	57.0567	199.677	115.6617
6	1.6725	-0.6014	-0.3178	0.6729	1.331	3.2853	-0.5036	1.3276	0.0209	-2.0026	1.1138	0.7037	-0.6979	0.0775	-0.1902	0.7652	-0.1483	-0.2599	0.6621	0.1021	0.5004	52.6167	193.778	96.6325
7	4.654	-0.6067	-0.0288	1.1551	-0.946	2.8691	-0.0169	-0.0534	-0.565	0.337	-0.0123	-0.1572	-0.0041	0.33	0.0337	0.457	-0.0107	-0.0582	0.3184	-0.0396	0.6029	55.7389	186.1485	113.581
8	4.1123	0.8199	1.4164	1.9314	-1.228	9.1752	0.4096	0.4785	0.3347	-0.0504	-0.2861	0.1701	0.7384	-0.0924	-0.4519	0.5789	0.0653	0.0794	0.3975	-0.0556	0.4921	47.2628	195.3818	108.7136
9	5.0547	-0.1892	0.7986	1.0156	1.9633	4.4694	-0.2873	-0.3809	-0.101	-0.1503	0.1237	-0.266	-0.1361	0.0497	-0.1005	0.3117	-0.05	0.0004	0.1896	0.0175	0.4105	54.3218	193.9994	120.6067
10	5.7032	2.5459	4.2608	2.5283	3.7079	8.5302	-0.1277	0.4203	-0.4027	-0.3302	0.478	-0.1419	-0.676	0.1319	-0.5319	0.4641	0.0191	-0.0316	0.2609	-0.0322	0.4821	56.6384	185.2008	105.8036
11	3.5301	0.7269	-1.3477	3.9578	3.0236	3.4524	-0.1368	0.2311	-0.2443	-0.0231	0.416	-0.4294	0.0258	0.7049	-0.1478	0.2906	0.0406	-0.0333	0.2671	-0.0485	0.5737	63.343	191.4178	112.4662
12	3.0231	0.2385	0.2636	0.873	2.3487	6.2328	0.1969	0.2403	-0.5936	0.7568	-0.494	1.0585	0.1746	-0.3389	0.2454	0.405	-0.0286	-0.1376	0.5627	-0.1582	0.747	28.5316	154.9964	78.7023
13	7.5445	1.082	-0.2967	3.916	-5.8485	8.652	-0.0877	-0.147	0.5744	1.0402	-0.1347	-0.8902	-0.2832	-0.0767	0.131	0.5007	0.0071	-0.0417	0.4821	-0.1073	0.4296	34.2431	159.8014	75.1055
14	3.0831	0.1213	-1.0623	7.6563	5.5054	4.4896	-0.409	-0.111	-2.172	1.8805	-0.9367	-0.8485	2.5591	0.4359	1.5894	0.8095	0.0215	0.0594	0.6134	0.1451	1.0081	34.8673	137.6303	75.2945
15	4.1012	-0.8969	0.1171	7.6852	-0.6372	4.088	0.0967	0.1368	-0.0605	-0.0172	-0.2967	-0.2708	-0.1393	0.3176	0.1601	0.3349	-0.005	-0.0266	0.4444	-0.0548	0.4981	32.6689	152.1678	65.9964
16	6.7503	-1.7846	-1.6643	7.452	1.4549	2.4803	-0.0408	0.2179	1.2307	-0.6194	-0.2348	-0.7907	0.0965	-0.2955	0.2248	0.2396	-0.0584	-0.0528	0.3896	0.0313	0.3787	33.6827	161.4008	69.7021
17	1.5885	-1.5346	-0.0435	3.5418	-1.2002	2.0501	0.1291	0.3294	-0.3819	0.068	-0.4464	0.3946	0.5382	-0.1328	0.4846	0.41	0.0204	-0.0375	0.5022	-0.1527	0.5901	26.7388	148.5871	67.8245
18	4.4201	0.2631	1.2577	2.9835	-1.5994	4.82	0.154	0.1903	-0.1226	0.0632	0.024	0.2219	0.3082	0.2373	-0.1957	0.4121	-0.017	-0.0639	0.4147	-0.0634	0.3765	30.7937	160.0582	84.715
19	2.2119	2.3888	-0.8159	5.7038	1.266	3.9533	0.0909	-0.0789	0.537	-0.8955	0.0182	0.5749	-0.6231	0.0493	0.004	0.4119	0.0263	-0.1237	0.4579	-0.038	0.5697	35.9954	174.3158	87.443
20	7.2478	5.8003	0.7769	6.4638	-0.8924	2.0607	0.3086	-0.1051	0.0826	0.324	-0.3048	0.0851	-0.2103	-0.4906	0.184	0.3346	-0.0156	-0.006	0.4425	0.0061	0.49	24.6985	163.4378	96.784
21	3.1207	-1.8366	-0.5946	1.829	-0.311	2.2201	0.1222	-0.35	-0.3509	0.3743	0.0384	-0.5246	0.2179	-0.0595	-0.0537	0.4039	-0.0169	-0.0803	0.4266	-0.0015	0.4547	38.1378	166.2417	98.8319
22	2.5692	-2.3315	1.467	5.4967	-2.4243	3.9198	0.3007	0.0997	0.3858	0.7654	-0.7388	-0.4639	-0.5676	0.9174	0.3295	0.5158	0.0817	-0.133	0.4761	-0.0769	0.5114	41.962	169.3111	87.4822
23	4.9488	0.2857	-1.0184	2.0614	-1.8831	1.793	0.0627	-0.369	-0.7467	0.6776	-0.133	0.0894	-0.0653	-0.1929	-0.0371	0.5124	-0.0633	-0.0508	0.4002	-0.016	0.5089	34.8926	157.9461	91.3918
24	5.5526	4.1731	-1.0046	6.042	-0.4965	2.3139	-0.0048	-0.7023	0.348	-0.2154	-0.0456	0.08	-0.3027	-0.0898	0.0453	0.2877	0.0836	-0.079	0.3181	-0.0436	0.3271	32.9101	174.5549	95.7109
25	2.1107	0.9755	1.3665	6.5688	-3.1027	8.5014	0.3099	-0.0363	0.2061	0.4526	-0.1672	1.3694	-0.0813	-1.0359	0.0482	0.3391	0.0524	0.0427	0.4286	-0.1729	0.5075	27.4946	174.6517	97.6814
26	0.3983	-1.0347	0.0105	6.1894	-2.1207	1.2968	-0.3298	-0.1202	0.8344	0.3394	-0.005	-0.5217	-0.4988	-0.1099	-0.25	0.0776	-0.9006	-0.3151	-0.705	-0.4413	0.3374	25.3924	158.7623	87.4909
27	3.1278	-0.7589	-0.1984	4.4205	0.1529	2.0246	0.0975	-0.3581	0.1742	0.4093	0.2921	-0.1811	-0.4437	-0.3131	-0.3707	0.3769	-0.0073	-0.0344	0.3715	-0.0271	0.5836	34.9531	196.1059	122.6249
28	5.1492	-1.3866	3.6828	4.4614	-1.3851	7.0214	0.3358	-0.2533	-0.4671	-0.0455	-0.0843	-0.1073	0.342	-0.1627	-0.2435	0.3672	0.0054	0.0096	0.3362	0.004	0.5645	32.9026	184.3584	122.7236
29	3.1133	0.0725	-0.5085	4.003	1.6686	2.5376	0.0076	-0.5192	0.296	0.5077	-0.3523	0.3889	0.4493	-0.193	-0.0101	0.5037	0.0432	-0.0616	0.4485	-0.0251	0.5939	40.8338	188.1326	120.0665
30	2.8533	0.2955	-1.132	1.7576	-3.2023	6.1669	-0.312	0.0174	0.0209	0.4244	0.1586	0.2542	0.3606	-0.4798	0.0297	0.354	0.0095	-0.0803	0.2524	-0.0506	0.4523	33.7576	190.3186	117.5039
31	2.0175	-2.9814	2.3136	4.7442	-1.556	0.8797	-0.8016	-2.0425	-0.1803	0.713	0.6268	0.0399	0.1487	-0.6633	0.0581	0.5749	0.0901	-0.115	0.5057	0.0999	0.512	35.3017	177.7479	131.9733
32	4.1972	-0.6083	-0.2357	4.7738	-3.9997	5.3083	0.0543	-0.0662	-0.172	0.1816	0.4613	0.8837	-0.5778	-0.2575	-0.3249	0.2926	0.0135	-0.1114	0.2906	0.0068	0.5232	26.8461	190.3257	121.0662
33	3.7913	-1.8798	1.3038	2.682	-4.4362	8.2439	0.348	0.4177	0.6701	-0.1875	-0.8349	0.4993	0.0571	0.741	0.4531	0.2775	-0.0388	-0.0607	0.5188	-0.0087	0.405	57.3171	164.165	78.7139
34	5.9084	0.3288	-0.3218	4.5662	-0.4887	3.1455	0.0601	0.3323	0.6143	0.8075	-0.0342	0.0905	-0.3423	-0.0406	-0.2379	0.4651	-0.0632	-0.0445	0.4054	-0.0317	0.4025	51.1604	165.8658	75.5013
35	5.5224	-5.7025	0.237	7.7225	1.4247	3.3998	0.3083	0.0539	0.3288	-0.2919	-0.0656	-0.121	0.1598	-0.0191	-0.434	0.3478	-0.1039	-0.0655	0.3736	0.0822	0.4928	54.1529	165.336	66.6464
36	4.8671	1.6866	1.9134	3.45	0.7991	3.5337	0.7241	0.7969	-1.3397	-0.3169	-0.022	-0.6199	0.7608	0.0286	-0.269	0.4075	-0.0366	-0.0807	0.6736	-0.0302	0.5053	58.5935	158.4457	64.86
37	4.6447	-4.0978	1.6958	4.9048	-2.6876	5.3434	0.6672	0.9533	0.1498	-0.573	-0.6613	-0.5008	0.4376	0.1824	-0.0922	0.5345	-0.0444	-0.113	0.524	0.0072	0.5632	46.5084	158.815	63.9429
38	3.2138	3.91	-1.1742	5.8826	0.0135	2.5462	0.0404	-0.1399	1.0043	0.3506	0.1495	1.3108	-0.5282	-0.4087	-0.0129	0.6802	-0.0376	-0.1006	0.5036	-0.0067	0.4218	44.4788	166.5423	73.4868
39	3.7407	-0.3073	-0.5219	5.2924	-0.5811	3.3429	-0.238	0.5433	-0.48	-0.0199	-0.027	0.2821	0.2529	0.159	0.3855	0.3797	0.005	-0.1144	0.4359	-0.0126	0.3803	51.6279	154.5759	73.9944
40	5.5062	-6.7913	6.7156	2.073	-9.2623	8.9037	-0.502	0.2669	-0.1055	0.1867	0.8349	0.8695	-0.5332	-0.1476	0.4523	0.4128	-0.0899	-0.0437	0.3374	-0.0432	0.3059	57.5956	165.175	68.9048
41	6.9604	2.8363	0.8661	4.3464	3.2746	6.9492	-0.3646	0.7952	1.7073	-1.1562	0.0576	0.7357	-1.1628	-0.3245	0.1776	0.4858	0.1043	-0.158	0.6458	0.0947	0.0566	50.1839	170.2859	57.089
42	4.1243	-1.825	2.8628	2.2338	-0.1316	3.3885	0.4072	0.2183	-0.0425	0.1061	-0.2512	-1.0757	0.752	1.0822	0.0311	0.3652	-0.023	-0.0079	0.5476	0.1187	0.3968	61.0377	168.602	65.5399
43	3.3848	4.1956	-4.02	6.0546	-4.5824	4.8991	0.5432	-1.6195	0.005	0.329	-1.3701	-1.8644	-1.211	0.6101	0.7093	0.517	0.0408	-0.0737	0.5093	-0.0086	0.5286	60.0681	152.7751	78.3103
44	3.1534	2.3312	-0.8128	8.1352	-2.24	3.7286	-0.0305	0.0004	-0.271	0.2177	-0.1855	-0.0279	0.0923	-0.0354	0.3845	0.4166	0.0155	-0.0594	0.4118	-0.008	0.44	54.0386	155.0196	90.1777
45	3.3259	0.2925	0.9881	3.9384	-0.9869	2.2898	-0.0586	-0.3348	-0.0176	0.0252	0.1381	0.3325	-0.0249	-0.0159	-0.0481	0.3489	-0.0021	-0.0131	0.3534	-0.0199	0.3691	54.3788	159.9338	97.7425
46	5.2858	0.4064	-2.6339	2.5356	-0.5492	5.3587	-0.1412	-0.6289	-0.6392	0.1351	-0.4714	-0.0649	0.0864	0.7495	0.5067	0.326	-0.0051	-0.0766	0.3613	0.0178	0.3293	59.077	154.8934	100.6427
47	3.4744	0.3631	-2.312	2.8531	-2.3114	9.754	-0.0386	0.1832	-0.0772	-0.1859	0.0895	-0.042	0.3208	-0.472	-0.012	0.4101	-0.0166	-0.0956	0.2787	0.017	0.5183	36.2617	207.1318	110.0144
48	8.2477	1.032	-4.8929	4.4703	-1.3354	3.0411	0.1897	0.2447	0.3751	0.0149	-0.1022	0.1751	-0.058	-0.3277	-0.0265	0.3142	-0.0058	-0.0816	0.3426	0.0229	0.4552	32.3493	218.2475	112.1448
49	4.1838	0.7791	-0.8188	2.8179	0.101	1.4698	0.1614	-0.1198	0.6996	0.3119	0.2043	-0.1722	-1.1085	-0.1958	-0.5391	0.4676	-0.0439	0.0036	0.4824	-0.0555	0.6977	42.7843	220.5721	114.1277
50	6.4384	-0.7629	-1.4295	3.5148	0.908	6.5505	1.0452	0.6829	-0.5248	-0.6777	-0.2109	-0.8358	-0.8773	0.2872	-0.48	0.5589	-0.0472	-0.1234	0.4473	-0.0184	0.6264	44.7803	209.6458	108.4768
51	3.784	0.5496	-0.6971	1.2444	-1.7136	6.1465	-0.0562	-0.1849	0.1857	0.0215	0.2849	0.0452	-0.423	-0.3447	-0.2745	0.3891	0.0279	-0.0593	0.2711	-0.0572	0.54	35.0976	212.3309	116.5278
52	8.4622	-0.3968	1.0888	2.1736	2.4437	3.3198	0.3949	1.5593	1.5842	-0.3238	-0.0471	-0.1441	-1.2695	0.6518	0.2773	0.6775	0.0374	0.0111	0.5125	0.2018	0.8805	38.6111	224.6373	101.0667
53	1.5377	-1.1295	0.2912	5.6425	-5.193	6.3147	-0.1301	-0.0608	0.3786	-0.0253	0.1971	0.3744	0.101	-0.4674	-0.1604	0.3072	0.0564	-0.078	0.3052	0.025	0.6595	28.6555	213.3036	112.1388
54	3.7406	-0.3896	-0.8262	4.4529	-0.0835	6.1325	-0.1991	-0.2709	0.1413	0.4621	0.0596	-0.0518	0.2064	-0.1121	0.1546	0.3953	-0.0032	-0.1028	0.3256	-0.0865	0.5312	56.8735	209.5029	122.3678
55	5.1652	0.6987	-6.3852	4.1808	-0.912	8.8227	0.1111	-0.4304	0.2534	0.4053	0.0715	0.2125	-0.1014	-0.2294	-0.0616	0.3476	0.0468	-0.065	0.374	-0.0074	0.4885	59.3159	219.0086	124.5424
56	5.8395	-4.294	-4.5422	5.5705	3.5324	4.0329	0.5523	0.0896	1.3242	-0.2145	0.0251	-0.5179	-0.631	-0.1169	-0.602	0.3061	0.0139	-0.0002	0.389	-0.0662	0.3522	64.1494	221.3692	117.9452

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'B' and (resid 53 through 83 )
2	X-RAY DIFFRACTION	2	chain 'B' and (resid 84 through 101 )
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 102 through 110 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 111 through 127 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 3 through 23 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 24 through 31 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 32 through 67 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 68 through 77 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 78 through 91 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 92 through 110 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 111 through 127 )
12	X-RAY DIFFRACTION	12	chain 'D' and (resid 3 through 12 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 13 through 24 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 25 through 31 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 32 through 77 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 78 through 91 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 92 through 126 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 3 through 17 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 18 through 34 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 35 through 45 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 46 through 67 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 68 through 77 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 78 through 91 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 92 through 107 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 108 through 117 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 118 through 126 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 3 through 30 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 31 through 60 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 61 through 77 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 78 through 101 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 102 through 110 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 111 through 128 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 3 through 12 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 13 through 30 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 31 through 39 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 40 through 52 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 53 through 67 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 68 through 77 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 78 through 91 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 92 through 101 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 102 through 110 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 111 through 120 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 121 through 126 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 3 through 31 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 32 through 100 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 101 through 126 )
47	X-RAY DIFFRACTION	47	chain 'A' and (resid 3 through 31 )
48	X-RAY DIFFRACTION	48	chain 'A' and (resid 32 through 52 )
49	X-RAY DIFFRACTION	49	chain 'A' and (resid 53 through 67 )
50	X-RAY DIFFRACTION	50	chain 'A' and (resid 68 through 77 )
51	X-RAY DIFFRACTION	51	chain 'A' and (resid 78 through 100 )
52	X-RAY DIFFRACTION	52	chain 'A' and (resid 101 through 110 )
53	X-RAY DIFFRACTION	53	chain 'A' and (resid 111 through 127 )
54	X-RAY DIFFRACTION	54	chain 'B' and (resid 3 through 30 )
55	X-RAY DIFFRACTION	55	chain 'B' and (resid 31 through 39 )
56	X-RAY DIFFRACTION	56	chain 'B' and (resid 40 through 52 )

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