PDB-5uve: Crystal Structure of the ABC Transporter Substrate-binding protei...

ID or keywords:

Entry

Database: PDB / ID: 5uve

Title

Crystal Structure of the ABC Transporter Substrate-binding protein BAB1_0226 from Brucella abortus

Components

Substrate-binding region of ABC-type glycine betaine transport system

Keywords

HYDROLASE / alpha-beta fold / type II periplasmic binding protein (PBP) fold / Chicago Center for Functional Annotation / Midwest Center for Structural Genomics / MCSG / PSI-Biology

Function / homology

Function and homology information

transmembrane transporter activity / ATP-binding cassette (ABC) transporter complex / metal ion binding
Similarity search - Function

Biological species

Brucella abortus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Kim, Y. / Chhor, G. / Endres, M. / Hero, J. / Babnigg, G. / Crosson, S. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal Structure of Beta-barrel-like Protein of Unknown Function
Authors: Kim, Y. / Bigelow, L. / Endres, M. / Babnigg, G. / Crosson, S. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

History

Deposition	Feb 20, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 8, 2017	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Jan 24, 2018	Group: Database references / Structure summary / Category: audit_author / citation_author
Revision 1.3	Dec 4, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Oct 4, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_conn_type Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id
Revision 1.5	Nov 15, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5uve.cif.gz	835.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5uve.ent.gz	696 KB	Display	PDB format
PDBx/mmJSON format	5uve.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5uve_validation.pdf.gz	494.9 KB	Display	wwPDB validaton report
Full document	5uve_full_validation.pdf.gz	513.3 KB	Display
Data in XML	5uve_validation.xml.gz	73.5 KB	Display
Data in CIF	5uve_validation.cif.gz	99.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uv/5uve ftp://data.pdbj.org/pub/pdb/validation_reports/uv/5uve	HTTPS FTP

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Related structure data

Related structure data	4ne4S 5teu S: Starting model for refinement
Similar structure data	2vp1-d 4h5g-d 5svw-d 6fgq-d 3osr-2 1j78-2 2i3v-7 4f2o-2 3cek-2 3b0w-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: MCSG-APC114180

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Substrate-binding region of ABC-type glycine betaine transport system

B: Substrate-binding region of ABC-type glycine betaine transport system

C: Substrate-binding region of ABC-type glycine betaine transport system

D: Substrate-binding region of ABC-type glycine betaine transport system

E: Substrate-binding region of ABC-type glycine betaine transport system

F: Substrate-binding region of ABC-type glycine betaine transport system

G: Substrate-binding region of ABC-type glycine betaine transport system

H: Substrate-binding region of ABC-type glycine betaine transport system

hetero molecules

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

1

A: Substrate-binding region of ABC-type glycine betaine transport system

H: Substrate-binding region of ABC-type glycine betaine transport system

hetero molecules

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

2

B: Substrate-binding region of ABC-type glycine betaine transport system

D: Substrate-binding region of ABC-type glycine betaine transport system

hetero molecules

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

3

C: Substrate-binding region of ABC-type glycine betaine transport system

F: Substrate-binding region of ABC-type glycine betaine transport system

hetero molecules

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

4

E: Substrate-binding region of ABC-type glycine betaine transport system

G: Substrate-binding region of ABC-type glycine betaine transport system

hetero molecules

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

Unit cell

Length a, b, c (Å)	82.602, 92.738, 95.124
Angle α, β, γ (deg.)	95.19, 110.87, 111.35
Int Tables number	1
Space group name H-M	P1

#1: Protein	Substrate-binding region of ABC-type glycine betaine transport system Mass: 29939.732 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Brucella abortus (strain 2308) (bacteria) Strain: 2308 / Gene: BAB1_0226 / Plasmid: pMCSG68 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) magic / References: UniProt: Q2YP76
#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 100 / 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 Matthews: 2.57 Å³/Da / Density % sol: 52.06 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.2 M calcium chloride, 0.1 M Tris pH 8.5, 25 %(v/w) PEG4000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97926 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 29, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97926 Å / Relative weight: 1
Reflection	Resolution: 2.5→50 Å / Num. obs: 80763 / % possible obs: 97.8 % / Redundancy: 2.2 % / R_sym value: 0.13 / Net I/σ(I): 9.13
Reflection shell	Resolution: 2.5→2.54 Å / Redundancy: 2.1 % / Mean I/σ(I) obs: 1.63 / Num. unique obs: 4014 / CC_1/2: 0.445 / R_sym value: 0.649 / % possible all: 97.8

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Processing

Software

Name	Version	Classification
PHENIX	(1.11.1_2575: ???)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4NE4

4ne4

Resolution: 2.5→41.783 Å / SU ML: 0.43 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 32.6

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2774	3980	4.97 %	random
R_work	0.2256	-	-	-
obs	0.2282	80080	97.4 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 46.9 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→41.783 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16803	0	20	100	16923

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	17125
X-RAY DIFFRACTION	f_angle_d	0.955	23307
X-RAY DIFFRACTION	f_dihedral_angle_d	19.912	6187
X-RAY DIFFRACTION	f_chiral_restr	0.061	2719
X-RAY DIFFRACTION	f_plane_restr	0.006	3039

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 (%)
2.5-2.5305	0.3758	151	0.3111	2584	X-RAY DIFFRACTION	94
2.5305-2.5625	0.4044	130	0.3098	2692	X-RAY DIFFRACTION	95
2.5625-2.5962	0.3515	134	0.2911	2662	X-RAY DIFFRACTION	96
2.5962-2.6318	0.3502	150	0.2867	2736	X-RAY DIFFRACTION	97
2.6318-2.6694	0.3842	148	0.2846	2700	X-RAY DIFFRACTION	98
2.6694-2.7092	0.3227	122	0.2762	2727	X-RAY DIFFRACTION	98
2.7092-2.7515	0.3792	149	0.2845	2759	X-RAY DIFFRACTION	98
2.7515-2.7966	0.3566	141	0.2794	2724	X-RAY DIFFRACTION	98
2.7966-2.8449	0.3867	126	0.2803	2785	X-RAY DIFFRACTION	98
2.8449-2.8966	0.3063	128	0.2672	2729	X-RAY DIFFRACTION	98
2.8966-2.9523	0.3465	174	0.2799	2720	X-RAY DIFFRACTION	98
2.9523-3.0125	0.3303	145	0.2734	2725	X-RAY DIFFRACTION	98
3.0125-3.078	0.3726	154	0.2757	2745	X-RAY DIFFRACTION	98
3.078-3.1496	0.3321	154	0.2616	2706	X-RAY DIFFRACTION	98
3.1496-3.2283	0.3591	144	0.2685	2751	X-RAY DIFFRACTION	98
3.2283-3.3156	0.3185	126	0.2585	2764	X-RAY DIFFRACTION	98
3.3156-3.4131	0.3243	136	0.2563	2751	X-RAY DIFFRACTION	98
3.4131-3.5232	0.2898	156	0.239	2746	X-RAY DIFFRACTION	98
3.5232-3.6491	0.2753	154	0.227	2715	X-RAY DIFFRACTION	99
3.6491-3.7951	0.2642	167	0.2157	2724	X-RAY DIFFRACTION	98
3.7951-3.9677	0.2734	141	0.2056	2764	X-RAY DIFFRACTION	98
3.9677-4.1767	0.2301	124	0.203	2741	X-RAY DIFFRACTION	98
4.1767-4.4381	0.235	156	0.1904	2704	X-RAY DIFFRACTION	98
4.4381-4.7803	0.2194	149	0.179	2708	X-RAY DIFFRACTION	97
4.7803-5.2605	0.2266	117	0.1794	2759	X-RAY DIFFRACTION	97
5.2605-6.0198	0.2207	148	0.1878	2682	X-RAY DIFFRACTION	97
6.0198-7.5769	0.2061	130	0.1911	2679	X-RAY DIFFRACTION	96
7.5769-41.7891	0.1911	126	0.1711	2618	X-RAY DIFFRACTION	93

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	4.3771	-1.3036	-0.5123	5.4206	0.8107	3.1283	0.0721	-0.4107	-0.6427	0.3455	-0.2314	0.162	0.0987	-0.0049	0.1401	0.3207	-0.0735	0.0848	0.3654	0.072	0.5502	14.5209	-16.0011	-21.7356
2	3.8435	0.4111	2.039	0.523	0.32	1.7051	-0.1995	0.0805	0.2206	-0.2876	0.0905	-0.0962	-0.3109	-0.0031	0.1197	0.3924	-0.0568	0.0822	0.2816	-0.0163	0.2825	4.0152	-6.58	-37.3943
3	2.7349	1.195	0.3247	5.437	-1.1181	2.4814	0.2274	-0.2081	-0.0311	0.5464	-0.0133	-0.1574	-0.2535	-0.119	-0.2138	0.3848	-0.041	0.039	0.3226	-0.0341	0.4185	-13.8851	-11.0651	-37.2832
4	3.0753	-0.101	0.1527	3.5145	-0.9242	1.2512	-0.002	0.0649	-0.5276	-0.5175	0.0023	-0.1141	0.1987	0.0781	0.0166	0.3522	-0.069	0.0488	0.3829	-0.0627	0.3262	11.472	-18.3555	-33.8382
5	0.2001	0.0616	-0.6088	4.9258	-0.06	2.4018	0.2592	0.2065	0.0823	0.5178	-0.1467	0.4801	-0.0005	0.1711	0.0442	0.3069	0.0034	-0.0519	0.3099	0.0645	0.3924	22.0578	-23.0329	9.8706
6	1.6437	-1.0865	-0.3126	2.8508	-0.1319	1.8154	-0.0699	0.2434	-0.0021	0.2662	-0.1533	0.2117	0.0241	-0.1467	0.1026	0.2488	0.0227	0.0788	0.3114	-0.0293	0.4186	14.3218	-23.0884	-0.0755
7	3.259	1.0408	-1.2374	2.4929	-0.8205	1.6332	-0.1808	0.1624	-0.1891	-0.0358	0.2057	-0.0687	0.0871	-0.0438	0.2706	0.2542	0.0422	0.0373	0.3019	-0.019	0.3495	14.9915	-31.6762	-3.7407
8	4.593	-0.2962	-0.2343	1.0919	0.2489	3.9204	0.0413	-0.1659	-0.5858	0.2674	-0.0122	0.2905	0.418	-0.1285	-0.0137	0.4388	-0.0637	0.1216	0.2996	-0.0032	0.5625	-5.9198	-43.5842	11.7118
9	4.2448	-0.6896	0.7633	0.9293	1.4392	3.1938	-0.1645	-0.318	-0.3132	0.1029	0.1184	-0.0318	0.1574	-0.0675	-0.1552	0.3487	-0.0234	0.1642	0.3497	-0.0334	0.6566	0.1824	-36.4965	18.7434
10	3.0929	0.7566	0.97	1.6942	0.7313	2.0188	-0.0175	0.0255	-0.9453	0.2586	0.0902	-0.5167	0.1159	0.055	-0.0702	0.2937	0.0776	0.0212	0.3121	0.0423	0.5405	18.7355	-32.8463	5.1899
11	7.9918	1.4062	-3.8004	2.311	-0.1552	3.0065	0.1562	-1.2813	-0.8536	0.1879	-0.4902	-0.5093	-0.1772	0.9496	0.3717	0.5298	0.0444	-0.024	0.5111	0.1459	0.4058	24.8151	-30.7559	19.164
12	3.1343	-0.7348	-1.1274	3.0754	-0.3155	4.3885	-0.277	0.2135	0.1342	0.0043	0.0371	0.1871	0.1891	-0.3769	0.2257	0.2661	-0.0868	0.0172	0.3761	-0.0521	0.5163	-22.3292	24.5566	-9.5027
13	2.9033	-0.8912	-0.7052	1.3016	0.1215	2.5049	-0.3795	0.1597	-0.134	0.0643	0.2051	0.1025	0.1918	-0.1405	0.2639	0.3452	-0.0597	-0.027	0.4161	0.0294	0.4037	-20.2264	15.7345	-6.1799
14	0.0257	-0.1574	0.2422	1.5288	-0.0084	4.7284	0.1898	0.2054	-0.103	-0.0829	-0.0641	-0.1066	0.5526	0.0859	-0.1128	0.3746	-0.0619	0.0878	0.3704	-0.0951	0.6155	-23.872	8.8492	-22.7714
15	3.3326	1.2029	-1.4435	2.005	0.1165	1.8087	-0.1669	0.8674	0.9077	-0.4145	0.3402	0.5086	-0.1792	-0.258	-0.0872	0.3273	-0.1027	-0.1306	0.6448	0.1327	0.6198	-15.1658	24.3417	-34.6383
16	6.3631	0.8093	-1.2663	3.2754	-0.8079	4.1407	-0.4261	1.038	-0.4038	-0.4958	0.0364	-0.4998	0.2343	-0.2502	0.2098	0.4608	-0.0725	-0.0826	0.4821	0.0059	0.3378	-2.5764	17.4157	-38.8355
17	6.1414	0.2174	-2.2075	2.0462	0.3788	1.8562	-0.2179	0.0673	0.2701	-0.0716	0.2234	0.1193	0.0168	0.4657	0.0393	0.4842	-0.0998	-0.1284	0.469	0.0577	0.3087	-2.4965	26.3762	-30.7918
18	1.0339	0.9639	-0.5947	0.8155	-0.5142	1.2018	-0.2134	0.4229	0.6471	-0.4583	0.0391	1.0276	0.0064	-0.3205	0.1319	0.4223	-0.0239	-0.1299	0.4493	0.0837	0.4814	-14.7108	22.4388	-32.336
19	2.2299	1.1095	-0.3078	4.4246	-1.0968	3.7979	0.0913	-0.1449	0.777	-0.0098	0.086	0.7706	0.13	-0.3558	-0.2004	0.2965	-0.0175	0.0719	0.3055	-0.1055	0.6678	-26.8352	23.9776	-16.0526
20	9.4776	-0.1863	1.327	2.0639	0.5904	1.3797	0.4193	-0.7003	0.4665	-0.4334	-0.1765	0.0321	-0.1668	-0.2144	-0.17	0.4453	-0.0258	0.0489	0.3085	0.0058	0.6859	-21.2171	35.7847	-14.2597
21	7.7387	-0.6636	-1.0021	4.7822	-0.4097	3.3088	0.0801	0.089	-0.816	-0.4163	-0.2079	0.1183	0.1387	-0.065	0.4106	0.4081	0.0431	0.1099	0.3065	-0.0209	0.3938	-22.4265	-14.6472	21.5391
22	3.267	-1.0227	0.7231	1.4735	-0.1255	0.9805	-0.0246	-0.1265	-0.0343	0.0863	0.0189	0.0309	0.1115	0.061	-0.0049	0.2413	0.0118	0.076	0.2733	-0.0004	0.2575	-6.8956	-11.1222	33.003
23	4.442	1.7983	0.3107	3.0845	1.1786	3.8696	0.0307	-0.0036	0.1281	-0.1225	-0.2666	0.2553	0.1028	0.3458	0.1948	0.3707	0.0873	0.0664	0.3113	0.0355	0.2987	4.7319	-25.1174	32.8787
24	2.8484	0.147	0.1039	1.9546	0.6158	1.961	0.043	-0.1065	-0.1751	0.1756	-0.0515	0.266	0.1854	-0.0426	0.0184	0.3587	0.0406	0.0642	0.3002	0.0407	0.3575	-19.3487	-16.5768	30.6178
25	2.6425	-1.7377	-1.1806	1.9552	0.7387	6.7356	-0.1634	-0.3795	-0.5396	0.1817	0.1347	0.3495	0.4435	0.0527	0.031	0.2654	-0.0468	0.043	0.3071	0.0924	0.4273	-14.1078	16.2155	20.5686
26	2.0211	0.8981	1.024	0.5939	0.1714	0.764	-0.1886	0.146	0.1643	-0.0669	0.1634	0.0258	-0.1972	0.1768	0.0707	0.3499	-0.0445	0.0678	0.3284	-0.0399	0.4438	-0.333	34.7446	14.3733
27	5.7614	-0.2852	-0.0079	5.2103	-2.1369	3.7557	-0.2008	0.4177	-0.6148	-0.387	-0.1644	-0.6357	0.433	0.2659	0.2546	0.3697	-0.0416	-0.0039	0.4209	-0.0688	0.5419	18.3659	34.7251	15.9839
28	1.3657	0.0791	0.5091	1.1795	-0.2962	1.1481	0.0087	-0.1414	-0.0935	0.1751	-0.054	0.0551	-0.0056	-0.1448	0.043	0.3428	-0.0396	0.0865	0.3729	-0.0544	0.485	-5.6449	28.437	25.3794
29	6.1724	-1.6328	-2.1729	4.6497	1.6351	3.0661	-0.3882	0.0329	-0.1597	-0.0481	0.2061	-0.2069	-0.0678	-0.4228	0.1698	0.4378	-0.0913	-0.1089	0.4304	-0.0123	0.1689	21.9628	13.6342	-21.2924
30	2.024	-1.3036	0.2547	2.6608	0.3391	0.7845	-0.1064	0.074	-0.0236	0.0415	0.1027	0.1295	0.1039	-0.0228	-0.0016	0.2615	-0.0574	0.0379	0.2727	-0.0026	0.3497	17.0289	28.0118	-9.64
31	1.7737	-1.0897	0.1297	3.2415	0.3992	0.9554	-0.0181	0.2084	-0.0108	-0.1955	0.0579	-0.0227	-0.0891	0.1557	-0.0172	0.2745	-0.0575	-0.0022	0.333	-0.0071	0.3408	16.0448	28.5542	-18.8287
32	3.9473	-0.0766	0.2882	4.4189	1.0579	3.7801	-0.0251	0.2078	0.7325	-0.3594	0.0074	-0.0539	-0.5736	-0.212	0.0185	0.2723	0.1016	-0.0612	0.2728	0.0834	0.46	30.7592	9.9724	12.6043
33	2.2967	1.7055	-2.0815	4.1837	-1.3016	1.9466	0.0389	0.2413	0.3154	-0.5557	0.0593	0.153	-0.3658	-0.3473	-0.1327	0.3324	0.0578	-0.0378	0.471	0.0917	0.3679	24.8949	3.9022	8.2972
34	0.9131	-0.3726	-1.1123	0.877	0.1789	1.5892	-0.0657	-0.3026	0.0313	0.1363	0.0439	-0.085	0.186	0.2411	0.0024	0.2941	0.0521	-0.0386	0.4153	0.0125	0.4581	23.727	1.1473	30.4941
35	1.7642	-0.9314	-0.4765	2.7907	-1.4365	2.064	0.0694	-0.2621	0.2005	0.1862	0.0312	0.3249	0.011	0.02	-0.1077	0.2485	-0.0213	0.0399	0.4437	-0.0328	0.3923	11.2575	12.1816	38.6153
36	2.6661	0.9203	-1.9051	0.9046	0.819	5.3913	-0.0143	-0.453	0.1507	0.0644	0.0444	-0.4742	0.4731	0.4392	-0.0352	0.3067	0.1275	-0.0181	0.3565	0.136	0.3669	28.5789	-0.2143	23.4867
37	0.8372	0.6532	-1.2806	3.1554	1.2796	3.5646	-0.1206	-0.4514	0.1504	0.3716	0.3171	-0.1741	-0.1307	0.4446	-0.1288	0.3661	0.0044	-0.0811	0.3714	0.0004	0.5527	32.3611	12.5116	22.8457
38	5.912	-2.0598	1.1044	2.3873	0.2086	0.4133	0.3724	0.1298	0.9034	-0.5336	0.0415	-0.8874	-0.5942	1.0385	-0.3348	0.2444	-0.1125	0.1862	0.7329	-0.1998	0.8749	36.9657	18.6001	19.5124
39	7.3034	1.1189	2.2275	6.209	-1.0604	6.1373	0.0396	0.2145	0.6613	-0.1669	-0.1904	0.2403	-0.1998	0.1024	0.0893	0.2421	-0.071	-0.0439	0.3433	0.0759	0.3058	-30.1283	-8.7402	-12.1195
40	2.2559	-1.6155	-0.4615	2.4895	0.5416	1.1942	-0.2399	-0.0635	-0.0515	0.0882	0.2024	-0.024	0.0766	-0.077	0.0411	0.2459	-0.0589	0.0588	0.3251	0.0022	0.3918	-20.8375	-25.5672	-8.1258
41	4.4815	0.1025	-1.0499	1.4982	-2.1102	4.7378	-0.1313	-0.1319	0.3734	-0.1204	-0.0321	-0.6693	-0.0488	0.3074	0.1507	0.3376	-0.0145	0.1096	0.364	-0.1193	0.594	-10.0372	-32.6656	-22.2036
42	1.5921	-0.7766	-0.2612	2.6206	-0.2802	1.7638	-0.0469	0.0224	0.0724	0.0497	0.1414	0.3775	0.1801	-0.5342	-0.1496	0.2655	-0.0745	0.0161	0.3905	-0.02	0.5066	-30.5736	-19.3636	-14.1878

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 24 through 76 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 77 through 154 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 155 through 231 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 232 through 304 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 24 through 49 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 50 through 99 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 100 through 131 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 132 through 197 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 198 through 231 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 232 through 283 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 284 through 304 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 24 through 50 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 51 through 76 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 77 through 115 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 116 through 154 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 155 through 197 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 198 through 221 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 222 through 243 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 244 through 283 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 284 through 303 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 23 through 50 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 51 through 181 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 182 through 231 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 232 through 303 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 24 through 76 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 77 through 181 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 182 through 197 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 198 through 304 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 23 through 49 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 50 through 181 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 182 through 303 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 23 through 50 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 51 through 76 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 77 through 154 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 155 through 231 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 232 through 256 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 257 through 288 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 289 through 303 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 23 through 50 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 51 through 181 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 182 through 221 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 222 through 303 )

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