PDB-5mp2: XcpQN012 in complex with VHH04

ID or keywords:

Entry

Database: PDB / ID: 5mp2

Title

XcpQN012 in complex with VHH04

Components

Camelid nanobody VHH04
Type II secretion system protein DType II secretion system

Keywords

TRANSPORT PROTEIN /

T2SS /

secretin / camedlid nanobody

Function / homology

Function and homology information

protein secretion by the type II secretion system /

type II protein secretion system complex /

protein secretion / cell outer membrane / identical protein binding
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Lama glama (llama)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.9 Å

Authors

Trinh, T.T.N. / Roussel, A. / Douzi, B. / Voulhoux, R.

Citation

Journal: mBio / Year: 2017
Title: Unraveling the Self-Assembly of the XcpQ Secretin Periplasmic Domain Provides New Molecular Insights into Type II Secretion System Secreton Architecture and Dynamics.
Authors: Badreddine Douzi / Nhung T T Trinh / Sandra Michel-Souzy / Aline Desmyter / Geneviève Ball / Pascale Barbier / Artemis Kosta / Eric Durand / Katrina T Forest / Christian Cambillau / Alain ...
Abstract: The type II secretion system (T2SS) releases large folded exoproteins across the envelope of many Gram-negative pathogens. This secretion process therefore requires specific gating, interacting, and ...

History

Deposition	Dec 15, 2016	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Dec 13, 2017	Provider: repository / Type: Initial release
Revision 1.1	Jan 17, 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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Download

PDBx/mmCIF format	5mp2.cif.gz	268.2 KB	Display	PDBx/mmCIF format
PDB format	pdb5mp2.ent.gz	217.9 KB	Display	PDB format
PDBx/mmJSON format	5mp2.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mp/5mp2 ftp://data.pdbj.org/pub/pdb/validation_reports/mp/5mp2	HTTPS FTP

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Related structure data

Related structure data	3641C 3649C 5ngiC 4e9jS 5m2wS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6tl5-d 4dd8-d 5i3g-d 2n1t-d 6jv4-d 6g9u-d 4nv5-d 2ol7-d Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#211 - Jul 2017 Pilus Machine similarity (6) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

Deposited unit

A: Type II secretion system protein D

B: Type II secretion system protein D

C: Camelid nanobody VHH04

D: Camelid nanobody VHH04

85.1 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	40.060, 63.790, 76.050
Angle α, β, γ (deg.)	104.37, 100.61, 108.04
Int Tables number	1
Space group name H-M	P1

#1: Protein	Type II secretion system protein D / Type II secretion system Mass: 25834.098 Da / Num. of mol.: 2 Fragment: N-terminal domains 0, 1 and 2, UNP residues 79-318 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Gene: xcpQ1, PAMH19_1963 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A0A8RG33, UniProt: P35818*PLUS
#2: Antibody	Camelid nanobody VHH04 Mass: 16720.801 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lama glama (llama) / Production host: Escherichia coli (E. coli)
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 124 / 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 % sol: 39.02 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.1M BIS-TRIS pH=5.5 25% (w/v) PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 2 / Wavelength: 0.9801 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Sep 16, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9801 Å / Relative weight: 1
Reflection	Resolution: 2.9→38.75 Å / Num. obs: 14042 / % possible obs: 95.2 % / Redundancy: 2 % / B_iso Wilson estimate: 77.63 Å² / CC_1/2: 0.989 / R_merge(I) obs: 0.099 / Net I/σ(I): 6.2
Reflection shell	Resolution: 2.9→3.06 Å / Redundancy: 2.1 % / R_merge(I) obs: 0.531 / Mean I/σ(I) obs: 1.4 / CC_1/2: 0.444 / % possible all: 97.2

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Processing

Software

Name	Version	Classification
BUSTER	2.10.2	refinement
XDS		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4E9J, 5M2W

4e9j

5m2w

Resolution: 2.9→38.75 Å / Cor.coef. F_o:F_c: 0.874 / Cor.coef. F_o:F_c free: 0.858 / R_factor R_free error: 0.01 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R_free Blow DPI: 0.434

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.256	647	4.61 %	RANDOM
R_work	0.213	-	-	-
obs	0.215	14039	95.2 %	-

Displacement parameters

B_iso mean: 73.16 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-23.9418 Å²	16.5254 Å²	-13.4223 Å²
2-	-	-4.2439 Å²	5.9627 Å²
3-	-	-	28.1857 Å²

Refine analyze

Luzzati coordinate error obs: 0.42 Å

Refinement step

Cycle: 1 / Resolution: 2.9→38.75 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4904	0	0	124	5028

Refine LS restraints

Refine-ID	Type	Dev ideal	Number	Restraint function	Weight
X-RAY DIFFRACTION	t_bond_d	0.012	4996	HARMONIC	2
X-RAY DIFFRACTION	t_angle_deg	1.2	6826	HARMONIC	2
X-RAY DIFFRACTION	t_dihedral_angle_d		1597	SINUSOIDAL	2
X-RAY DIFFRACTION	t_incorr_chiral_ct
X-RAY DIFFRACTION	t_pseud_angle
X-RAY DIFFRACTION	t_trig_c_planes		106	HARMONIC	2
X-RAY DIFFRACTION	t_gen_planes		753	HARMONIC	5
X-RAY DIFFRACTION	t_it		4996	HARMONIC	20
X-RAY DIFFRACTION	t_nbd
X-RAY DIFFRACTION	t_omega_torsion	2.57
X-RAY DIFFRACTION	t_other_torsion	17.2
X-RAY DIFFRACTION	t_improper_torsion
X-RAY DIFFRACTION	t_chiral_improper_torsion		700	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_sum_occupancies
X-RAY DIFFRACTION	t_utility_distance
X-RAY DIFFRACTION	t_utility_angle
X-RAY DIFFRACTION	t_utility_torsion
X-RAY DIFFRACTION	t_ideal_dist_contact		5706	SEMIHARMONIC	4

LS refinement shell

Resolution: 2.9→3.13 Å / R_factor R_free error: 0 / Total num. of bins used: 7

	R_factor	Num. reflection	% reflection
R_free	0.374	145	4.96 %
R_work	0.272	2778	-
all	0.277	2923	-
obs	-	-	96.98 %

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	0.0555	-0.3779	0.2601	-0.3475	0.3888	0.5641	-0.0084	-0.0038	0.0223	0.0008	0.0111	0.114	0.0026	-0.0398	-0.0027	0.1454	-0.0807	0.0434	-0.0171	-0.0269	-0.0832	-8.5768	-12.4638	17.2413
2	0.6222	1.5844	-1.9853	0.9072	0.5732	-0.7406	-0.0093	0.0699	-0.069	-0.004	-0.0133	-0.0701	0.095	0.0971	0.0226	-0.0293	0.0315	-0.0424	-0.033	0.0593	0.0484	9.3837	-10.3412	9.7413
3	0.2645	-0.3225	-0.0584	0.3881	-0.2884	-0.0094	0.0032	-0.0107	-0.0632	0.0405	0.0097	-0.0028	0.0565	-0.0015	-0.0128	0.0523	0.0481	-0.0026	-0.1409	0.1294	0.0882	5.5249	-18.6334	8.3779
4	-0.2086	-1.5873	2.9186	0.5203	0.0461	3.027	-0.0223	-0.012	-0.1011	0.0659	0.0184	-0.2183	0.13	0.0586	0.0039	0.1412	-0.039	0.0584	-0.2152	0.0288	0.022	5.9774	-17.9878	3.3809
5	-0.4885	1.11	-0.7171	0.4114	0.7819	0.0962	-0.0365	-0.0271	-0.008	0.0336	0.032	-0.0027	0.0677	-0.0417	0.0046	0.0597	-0.0332	0.0125	-0.0083	0.0532	-0.0018	-4.2613	-6.8862	12.6613
6	-0.7282	1.2419	0.5419	0.5681	1.3372	0.9295	0.0208	0.0317	0.0287	-0.095	-0.0613	-0.0308	0.0295	0.01	0.0405	0.0791	-0.0273	-0.016	-0.1213	0.1198	-0.031	-1.114	-12.0433	2.4575
7	0.0387	0.1529	-0.2634	-0.0967	0.3675	1.2804	0.0353	0.0194	-0.126	-0.043	-0.0314	0.0779	0.0428	-0.045	-0.0039	0.1545	-0.0879	0.0705	-0.0445	-0.0678	-0.051	1.0699	-21.1094	-3.7791
8	0.8306	-0.7661	0.0191	-0.2071	-0.2198	1.4089	-0.0253	0.0723	0.0668	-0.0127	-0.0056	-0.0322	-0.029	0.0502	0.0309	0.0582	0.0136	0.032	-0.0895	0.0381	0.0149	5.827	-18.7523	-7.0315
9	-0.0398	0.7627	-0.1203	1.2079	0.3381	-0.0451	0.0212	0.0226	-0.0432	-0.0703	-0.0262	-0.0498	0.0915	0.1104	0.005	-0.0555	-0.0024	0.0626	-0.0299	0.0368	-0.0106	8.476	-3.1215	2.9248
10	0.203	0.3233	-0.0428	0.8992	-0.0638	0.4331	-0.0104	-0.0081	-0.0003	0.0064	-0.0003	-0.0012	0.0279	-0.0343	0.0106	-0.1379	0.1452	0.012	0.1347	0.039	0.0576	-6.898	4.9628	9.8692
11	0.6484	-0.6855	0.8381	1.542	0.3025	0.7313	-0.0213	0.0729	-0.0073	-0.0417	0.0095	-0.0706	0.0378	0.0255	0.0118	-0.1422	0.1468	0.0439	0.0976	0.0322	0.1073	-6.0418	5.5435	-1.8825
12	1.0775	-1.6062	1.7448	3.7051	-1.2603	-0.2919	0.0394	0.0261	-0.04	-0.1086	-0.0568	-0.0663	0.0824	-0.0496	0.0174	-0.1456	0.0428	0.08	0.0128	-0.0065	0.0643	-0.8937	-1.8655	0.4158
13	0.4433	1.1207	-0.1382	1.3493	-0.8828	-0.9486	0.0018	-0.035	0.0756	0.0262	-0.01	-0.0425	-0.0425	-0.0007	0.0082	-0.1967	0.0644	0.0059	-0.0931	0.0239	0.258	4.2819	7.5448	3.7849
14	0.7985	-0.1433	-0.577	-0.672	0.5673	0.4572	0.004	-0.0238	0.0061	0.0434	-0.005	0.0067	-0.0258	-0.0171	0.001	-0.1083	0.0602	-0.0665	0.2201	-0.0591	0.0302	-9.3154	12.8884	3.9349
15	1.5391	-0.7379	1.5526	2.4345	-2.654	-1.4395	0.036	-0.0701	0.063	-0.0249	-0.0868	0.0096	-0.0081	-0.1047	0.0508	-0.2111	0.2501	0.0036	0.2691	0.0261	-0.0953	-5.5028	15.4984	-13.5248
16	1.7891	0.3659	-0.3164	0.9144	-1.5377	-0.3393	-0.0054	0.0596	0.0451	0.0355	0.0115	-0.0422	-0.1063	0.0425	-0.0061	-0.1167	0.0326	0.0674	0.0697	0.0409	-0.0326	4.179	22.2226	-9.6514
17	0.2083	-0.1768	0.0576	0.0684	-0.0058	0.0267	0.005	-0.0134	-0.0016	0.0107	-0.001	0.0413	-0.001	-0.0181	-0.004	0.0833	0.0414	-0.0075	0.086	-0.024	0.0758	-6.1238	29.6309	3.6336
18	1.5436	1.0196	2.664	2.106	-1.194	4.2761	0.0095	0.0216	0.0536	0.0255	-0.0372	0.0026	-0.0738	-0.0461	0.0277	-0.2425	0.2338	-0.0823	0.1679	0.0271	-0.0163	-3.0109	15.6304	-7.4885
19	0.118	0.5271	-0.6857	0.8553	-0.3063	-0.6624	-0.0084	0.0048	0.0504	0.0027	-0.0005	-0.0002	-0.041	0.0034	0.009	0.0554	0.1909	-0.0421	0.0252	-0.0256	0.0172	-8.6933	24.6368	-8.8311
20	0.043	0.0115	0.0189	0.1583	-0.212	-0.1611	-0.0042	-0.0111	0.0229	0.0149	-0.001	0.019	-0.0191	0.0089	0.0052	0.103	0.0777	-0.0263	-0.0904	-0.004	-0.05	-0.2135	25.2159	-17.4367
21	0.3579	-0.5107	-0.1151	-0.3692	0.3858	0.9711	-0.0131	-0.0138	0.0348	0.0217	-0.0027	-0.0335	0.0075	0.0105	0.0158	0.0379	-0.0256	0.1049	0.0513	0.0536	-0.0997	2.6515	-12.4101	-36.0391
22	-0.1267	-0.0121	0.2651	0.2079	-0.2657	0.0162	-0.02	-0.0022	-0.0145	0.0135	0.0288	0.0231	0.0313	-0.0098	-0.0088	-0.0086	-0.0601	0.1438	0.1129	-0.0752	-0.1396	-12.0372	-19.0365	-30.2502
23	-1.0151	0.6428	0.7394	0.9624	-0.3522	1.0988	0.0087	-0.001	-0.0485	0.0106	-0.0531	-0.0287	0.0303	0.049	0.0445	0.2025	-0.068	0.2186	-0.011	-0.1184	-0.2204	-2.3463	-23.4103	-27.8642
24	-0.0212	-0.3855	-0.1236	0.2559	1.5022	1.0121	0.0052	-0.0222	-0.0407	0.0327	-0.0408	0.0064	0.0619	-0.0189	0.0355	0.1299	0.0014	0.1177	-0.0644	-0.0141	-0.029	-1.0334	-27.8563	-19.3607
25	0.8455	-0.3078	-0.6714	-0.4614	1.0155	0.7949	-0.0063	-0.0404	-0.0045	0.0442	-0.0015	-0.0317	0.0408	-0.0555	0.0078	0.0834	-0.1552	0.1088	0.0056	-0.1028	-0.1327	-11.7627	-15.425	-28.3252
26	-0.0237	0.8635	0.4571	1.8604	0.9361	1.1421	0.0012	-0.0304	-0.0199	-0.0069	0.0257	-0.0061	0.0279	0.0072	-0.0269	0.0723	-0.0418	-0.0225	0.0273	-0.0521	-0.0401	1.7406	-11.404	-28.3441
27	-0.4608	0.621	-0.2004	0.3339	0.6075	0.2335	-0.047	-0.0341	0.0278	0.0612	-0.0178	0.0285	0.0426	0.0596	0.0648	0.1971	-0.0215	0.0115	-0.1246	-0.0634	-0.2565	-5.0265	-17.6814	-18.1998
28	-0.53	0.3351	1.5119	1.3117	0.1127	1.6669	-0.005	-0.0243	-0.0137	0.0278	-0.0189	-0.0516	0.0208	0.0513	0.0239	0.0718	0.0156	-0.0234	0.0007	0.0177	0.0052	3.3353	-24.3191	-13.982
29	-0.3383	0.4187	-0.0181	0.3295	0.0795	0.3198	-0.004	-0.0066	-0.0199	0.0098	0.0213	0.0023	0.0209	-0.0053	-0.0172	0.0311	-0.0791	0.0759	0.1121	-0.0202	-0.0068	-15.8272	-16.8856	-18.2389
30	0.4689	-0.0201	-0.6693	0.159	1.0576	0.4846	0.0005	0.0205	0.013	-0.0201	-0.0163	-0.0312	0.0184	0.0125	0.0159	-0.085	0.0098	0.0885	-0.0746	-0.0147	0.0034	-8.398	-4.7633	-28.5645
31	-0.0697	1.1068	-0.242	1.0321	2.564	1.8413	-0.0541	0.0152	0.0573	0.0239	0.0133	-0.0313	0.0295	0.1227	0.0408	-0.1261	0.0268	-0.0125	0.2031	-0.1219	-0.028	-8.4826	2.1978	-19.4165
32	0.7869	-1.6987	1.469	3.7348	0.474	1.7602	0.0158	-0.0371	-0.0114	0.0366	-0.0026	-0.0187	0.0175	-0.0464	-0.0132	0.0248	-0.1215	0.0325	0.0394	-0.1001	-0.0153	-7.38	-6.5221	-21.1354
33	0.6557	-0.407	1.2832	0.0158	-0.3766	0.2765	0.0172	0.0146	0.0139	-0.0289	0.0103	0.0265	-0.0196	-0.0227	-0.0274	-0.0875	-0.0134	-0.1469	0.0924	-0.0152	-0.0203	-16.9545	-2.4126	-25.0623
34	0.44	0.2854	1.6122	-0.2174	1.1813	1.4249	-0.0051	0.0349	0.0343	-0.1268	-0.0048	0.0482	-0.0275	0.0265	0.01	-0.2759	0.1896	-0.0458	0.3249	0.0904	-0.0833	-10.7326	11.474	-19.5631
35	0.5754	0.8616	-1.357	1.5455	-2.3519	0.194	-0.0201	-0.0266	0.0157	-0.0001	-0.0139	-0.025	0.0293	0.0336	0.034	-0.1024	0.0772	0.2037	0.2666	0.3052	-0.0003	-24.2365	6.479	-6.5557
36	0.7573	-0.2367	-0.4664	-0.1602	-0.2673	-0.0729	-0.0076	0.0211	-0.0125	-0.0073	0.0051	-0.0359	0.0125	0.0081	0.0025	-0.3137	0.1497	-0.0764	0.1064	0.128	-0.058	-27.6666	10.9377	-19.0399
37	0.5983	-0.6421	-0.1836	1.158	-0.3453	0.5163	-0.0031	0.0294	-0.0043	-0.0144	-0.0156	-0.0052	0.0245	-0.045	0.0187	-0.0346	0.0757	-0.0528	0.1094	0.0924	0.2448	-29.3357	17.0881	-21.9137
38	3.8193	-2.1047	-2.5108	0.1242	0.2182	-0.2133	-0.0354	-0.1313	0.0554	0.1168	0.0258	0.0626	0.0693	-0.0168	0.0096	-0.02	0.1365	0.0426	0.1388	0.2408	0.0298	-17.7865	5.9711	-13.2015
39	1.6154	-1.4809	-0.5236	0.0493	-0.2653	0.0173	-0.1034	0.0674	0.1125	0.0219	0.0427	0.0752	-0.0516	0.1284	0.0608	-0.2689	0.176	-0.1464	0.0468	0.2992	0.0902	-17.4296	15.4529	-15.1287
40	0.3664	-0.3102	-0.2393	-0.4186	0.0835	0.123	-0.0163	-0.005	0.0046	0.0161	0.0259	0.0074	-0.0023	0.0105	-0.0095	-0.14	0.0062	-0.0087	0.007	0.1118	0.174	-26.0401	14.9096	-5.6588
41	0.0572	-1.1453	1.0717	-0.7536	0.1118	0.8304	0.0044	-0.0011	-0.0245	0.0188	-0.0162	-0.0066	0.0206	0.0494	0.0118	0.2295	0.0307	-0.1529	0.0019	-0.0406	-0.248	7.3254	-4.6452	37.203
42	-0.5358	1.1271	0.8034	2.327	1.5869	4.3226	0.0112	-0.1775	-0.0702	0.243	-0.0462	-0.1013	0.1396	0.168	0.035	0.4549	-0.1246	-0.1204	-0.2873	0.0094	-0.1868	2.9316	-1.6765	31.7939
43	-0.3085	-0.7455	2.6336	1.0603	-0.9198	1.1911	-0.0029	-0.1091	-0.0841	0.1852	-0.0188	0.1431	0.0843	-0.0924	0.0217	0.2573	-0.0927	0.0135	-0.0535	0.0225	-0.0587	-3.726	-7.8714	29.3816
44	-1.0733	0.6554	1.0177	4.0192	0.6943	2.727	0.0146	-0.0752	0.014	0.0263	-0.0539	0.0056	0.0302	-0.1273	0.0393	0.1371	-0.0917	-0.076	-0.1484	-0.0756	-0.0146	-1.1491	-0.9799	20.7976
45	-0.5782	0.2838	0.7642	1.4164	-0.4875	0.629	-0.0406	-0.0214	-0.0235	0.1208	0.0306	0.088	0.0266	0.0339	0.0099	0.1124	-0.103	-0.0206	-0.1206	-0.056	-0.0986	-1.574	4.0598	26.2221
46	-1.0817	0.2353	2.5634	3.2009	-0.9306	4.6189	-0.0346	-0.0301	-0.0597	0.1295	-0.0455	0.1119	0.1229	0.0567	0.08	0.2039	-0.1469	-0.0091	-0.1133	0.0746	-0.1142	-0.977	3.7193	31.5705
47	0.6829	0.6931	0.4919	0.4997	-0.0104	1.0864	0.0351	-0.0188	-0.087	0.1236	-0.0553	0.1234	0.0148	0.1357	0.0203	0.3162	-0.0437	-0.0605	-0.2069	0.0885	-0.2114	-0.1173	-7.6744	30.8779
48	-0.1209	0.3434	-0.2927	1.1352	-0.0885	0.5275	-0.008	-0.0249	-0.0201	0.0453	0.0041	-0.0434	0.0266	-0.0089	0.0038	0.2486	-0.0348	0.0867	-0.029	0.0539	-0.1145	-1.4912	-12.1881	22.1264
49	-1.4856	1.2492	1.1452	2.9528	-1.7517	0.6127	-0.0029	-0.0443	0.0156	0.0227	0.0064	-0.0182	0.0083	0.0233	-0.0036	0.2727	0.066	-0.0279	-0.0028	0.006	-0.1242	4.3988	-12.4	30.3414
50	0.4485	-0.4143	-0.0009	0.0134	-0.7449	-0.2973	-0.0107	-0.0174	0.0143	0.0071	-0.0118	0.0355	0.0026	0.0298	0.0225	0.2164	-0.2848	0.1676	-0.1492	0.0465	-0.19	-8.4276	0.321	41.1312
51	2.7943	-1.453	0.2887	-0.5322	1.1924	2.7353	-0.0169	-0.0032	0.0437	-0.005	-0.0033	0.0245	0.0087	0.0087	0.0202	0.1615	-0.1383	-0.0314	-0.0639	-0.1395	-0.0465	-9.6934	-13.4572	-58.4708
52	1.0032	-1.8161	2.0914	0.155	1.0959	3.6444	0.0084	0.0143	0.0141	0.0022	-0.0403	0.0437	-0.0613	-0.1323	0.0319	0.0309	-0.0136	-0.1524	-0.1122	0.0351	0.0263	-11.1773	-7.675	-55.4236
53	-0.4273	0.8197	0.3087	1.4217	0.358	0.9915	0.0416	0.0157	-0.0436	-0.0574	-0.0725	0.0999	0.0352	-0.1032	0.0309	0.0633	-0.0676	-0.1191	-0.1611	0.0028	-0.0527	-7.3301	-15.4286	-47.1404
54	-0.1184	1.2661	0.4546	1.7355	1.8009	1.0487	-0.0206	0.1073	0.0745	-0.0062	-0.0763	-0.1024	-0.0037	0.1839	0.0969	-0.0827	-0.0669	0.1193	0.0464	0.1311	0.1107	-0.2148	-11.3894	-48.9945
55	-0.0754	-0.9584	0.0015	2.1829	1.4085	4.0915	0.0114	0.0735	-0.0089	-0.0191	-0.04	-0.0062	-0.084	-0.0284	0.0285	0.0593	-0.1544	-0.0523	-0.078	-0.0235	0.0263	-8.1893	-8.273	-40.9637
56	1.5786	-2.1114	0.8439	1.3407	-1.9559	0.6383	0.0472	0.0166	0.0199	-0.0457	-0.003	0.0117	-0.1114	-0.1197	-0.0443	0.0191	-0.0478	0.0035	-0.1168	-0.0863	0.0763	-11.9364	-6.0331	-49.0811
57	-0.276	0.3501	0.1257	1.2112	0.7747	1.3729	0.0013	-0.0318	0.0142	0.0328	-0.0091	-0.03	-0.0218	-0.0185	0.0078	0.1151	-0.1429	0.0814	-0.1789	-0.0244	0.1121	-0.5234	2.0434	-54.4071
58	0.5782	-0.5625	1.1066	3.2251	1.2139	0.9468	-0.0319	-0.0054	0.0616	0.0776	0.0515	-0.0369	0.0326	-0.0664	-0.0197	0.1076	-0.1851	0.0184	-0.1929	-0.0243	-0.0381	-3.5456	-14.5699	-49.5101
59	-0.4261	-0.1951	0.7172	0.5412	-0.0946	1.2703	-0.0151	0.0304	0.0428	-0.0239	0.019	-0.0221	0.0773	-0.0026	-0.0039	0.0512	-0.1363	0.1189	-0.0345	-0.0359	0.0255	-0.7488	-17.5902	-43.0412
60	0.7993	-0.3416	0.4477	-0.0539	-0.5448	0.3893	0.0147	0.124	0.1074	-0.1187	-0.0365	-0.032	-0.0513	0.0127	0.0219	0.0708	-0.2018	0.0332	-0.0695	-0.1791	-0.0226	-2.5598	-10.2286	-58.4538

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	{ A\|49 - 53 }
2	X-RAY DIFFRACTION	2	{ A\|54 - 62 }
3	X-RAY DIFFRACTION	3	{ A\|63 - 71 }
4	X-RAY DIFFRACTION	4	{ A\|72 - 91 }
5	X-RAY DIFFRACTION	5	{ A\|92 - 97 }
6	X-RAY DIFFRACTION	6	{ A\|98 - 110 }
7	X-RAY DIFFRACTION	7	{ A\|111 - 122 }
8	X-RAY DIFFRACTION	8	{ A\|123 - 140 }
9	X-RAY DIFFRACTION	9	{ A\|141 - 148 }
10	X-RAY DIFFRACTION	10	{ A\|149 - 153 }
11	X-RAY DIFFRACTION	11	{ A\|154 - 167 }
12	X-RAY DIFFRACTION	12	{ A\|168 - 187 }
13	X-RAY DIFFRACTION	13	{ A\|188 - 199 }
14	X-RAY DIFFRACTION	14	{ A\|200 - 207 }
15	X-RAY DIFFRACTION	15	{ A\|208 - 215 }
16	X-RAY DIFFRACTION	16	{ A\|216 - 230 }
17	X-RAY DIFFRACTION	17	{ A\|231 - 239 }
18	X-RAY DIFFRACTION	18	{ A\|240 - 258 }
19	X-RAY DIFFRACTION	19	{ A\|259 - 267 }
20	X-RAY DIFFRACTION	20	{ A\|268 - 273 }
21	X-RAY DIFFRACTION	21	{ B\|50 - 54 }
22	X-RAY DIFFRACTION	22	{ B\|55 - 60 }
23	X-RAY DIFFRACTION	23	{ B\|61 - 73 }
24	X-RAY DIFFRACTION	24	{ B\|74 - 85 }
25	X-RAY DIFFRACTION	25	{ B\|86 - 92 }
26	X-RAY DIFFRACTION	26	{ B\|93 - 102 }
27	X-RAY DIFFRACTION	27	{ B\|103 - 114 }
28	X-RAY DIFFRACTION	28	{ B\|115 - 127 }
29	X-RAY DIFFRACTION	29	{ B\|128 - 145 }
30	X-RAY DIFFRACTION	30	{ B\|146 - 152 }
31	X-RAY DIFFRACTION	31	{ B\|153 - 168 }
32	X-RAY DIFFRACTION	32	{ B\|169 - 187 }
33	X-RAY DIFFRACTION	33	{ B\|188 - 199 }
34	X-RAY DIFFRACTION	34	{ B\|200 - 212 }
35	X-RAY DIFFRACTION	35	{ B\|213 - 223 }
36	X-RAY DIFFRACTION	36	{ B\|224 - 231 }
37	X-RAY DIFFRACTION	37	{ B\|232 - 239 }
38	X-RAY DIFFRACTION	38	{ B\|240 - 250 }
39	X-RAY DIFFRACTION	39	{ B\|251 - 267 }
40	X-RAY DIFFRACTION	40	{ B\|268 - 273 }
41	X-RAY DIFFRACTION	41	{ C\|2 - 8 }
42	X-RAY DIFFRACTION	42	{ C\|9 - 38 }
43	X-RAY DIFFRACTION	43	{ C\|39 - 53 }
44	X-RAY DIFFRACTION	44	{ C\|54 - 64 }
45	X-RAY DIFFRACTION	45	{ C\|65 - 73 }
46	X-RAY DIFFRACTION	46	{ C\|74 - 89 }
47	X-RAY DIFFRACTION	47	{ C\|90 - 102 }
48	X-RAY DIFFRACTION	48	{ C\|103 - 110 }
49	X-RAY DIFFRACTION	49	{ C\|111 - 118 }
50	X-RAY DIFFRACTION	50	{ C\|119 - 124 }
51	X-RAY DIFFRACTION	51	{ D\|1 - 12 }
52	X-RAY DIFFRACTION	52	{ D\|13 - 28 }
53	X-RAY DIFFRACTION	53	{ D\|29 - 39 }
54	X-RAY DIFFRACTION	54	{ D\|40 - 52 }
55	X-RAY DIFFRACTION	55	{ D\|53 - 63 }
56	X-RAY DIFFRACTION	56	{ D\|64 - 82 }
57	X-RAY DIFFRACTION	57	{ D\|83 - 89 }
58	X-RAY DIFFRACTION	58	{ D\|90 - 103 }
59	X-RAY DIFFRACTION	59	{ D\|104 - 113 }
60	X-RAY DIFFRACTION	60	{ D\|114 - 125 }

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