PDB-4kh1: The R state structure of E. coli ATCase with CTP,UTP, and Magnesi...

ID or keywords:

Entry

Database: PDB / ID: 4kh1

Title

The R state structure of E. coli ATCase with CTP,UTP, and Magnesium bound

Components

Aspartate carbamoyltransferase
Aspartate carbamoyltransferase regulatory chain

Keywords

TRANSFERASE / pyrimidine nucleotide biosynthesis / feedback inhibition / competing pathway product activation / allostery

Function / homology

Function and homology information

Aspartate carbamoyltransferase regulatory subunit, N-terminal domain / Aspartate carbamoyltransferase regulatory subunit, C-terminal domain / Aspartate/ornithine carbamoyltransferase / SH3 type barrels. / Roll / Alpha-Beta Plaits / Rossmann fold / 2-Layer Sandwich / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

Cockrell, G.M. / Zheng, Y. / Guo, W. / Peterson, A.W. / Kantrowitz, E.R.

Citation

Journal: Biochemistry / Year: 2013
Title: New Paradigm for Allosteric Regulation of Escherichia coli Aspartate Transcarbamoylase.
Authors: Cockrell, G.M. / Zheng, Y. / Guo, W. / Peterson, A.W. / Truong, J.K. / Kantrowitz, E.R.

History

Deposition	Apr 29, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 27, 2013	Provider: repository / Type: Initial release
Revision 1.1	Sep 20, 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_site 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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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.pdbx_dist_value / _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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4kh1.cif.gz	382.5 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4kh1_validation.pdf.gz	2.2 MB	Display	wwPDB validaton report
Full document	4kh1_full_validation.pdf.gz	2.2 MB	Display
Data in XML	4kh1_validation.xml.gz	39.8 KB	Display
Data in CIF	4kh1_validation.cif.gz	56.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kh/4kh1 ftp://data.pdbj.org/pub/pdb/validation_reports/kh/4kh1	HTTPS FTP

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Related structure data

Related structure data	4kgvC 4kgxC 4kgzC 4kh0C 1d09S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	1f1b-1 1at1-1 4f04-1 4kgz-1 2at1-1 1tth-1 1acm-1 7at1-1 1xjw-1 1q95-d 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#215 - Nov 2017 Aspartate Transcarbamoylase similarity (2)

Deposited unit

A: Aspartate carbamoyltransferase

B: Aspartate carbamoyltransferase regulatory chain

C: Aspartate carbamoyltransferase

D: Aspartate carbamoyltransferase regulatory chain

hetero molecules

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

1

A: Aspartate carbamoyltransferase

B: Aspartate carbamoyltransferase regulatory chain

C: Aspartate carbamoyltransferase

D: Aspartate carbamoyltransferase regulatory chain

hetero molecules

A: Aspartate carbamoyltransferase

B: Aspartate carbamoyltransferase regulatory chain

C: Aspartate carbamoyltransferase

D: Aspartate carbamoyltransferase regulatory chain

hetero molecules

A: Aspartate carbamoyltransferase

B: Aspartate carbamoyltransferase regulatory chain

C: Aspartate carbamoyltransferase

D: Aspartate carbamoyltransferase regulatory chain

hetero molecules

defined by author&software
317 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	120.870, 120.870, 154.730
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	150
Space group name H-M	P321

Components on special symmetry positions

ID	Model	Components
1	1	A-581- HOH

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Protein , 2 types, 4 molecules ACBD

#1: Protein	Aspartate carbamoyltransferase / Aspartate transcarbamylase Mass: 34337.105 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: ATCC 55124 / KO11 / Gene: pyrB, EKO11_4066, KO11_22860 / Production host: Escherichia coli (E. coli) / References: UniProt: E8Y328, aspartate carbamoyltransferase
#2: Protein	Aspartate carbamoyltransferase regulatory chain Mass: 17143.625 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: ATCC 55124 / KO11 / Gene: pyrI, EKO11_4067, KO11_22855 / Production host: Escherichia coli (E. coli) / References: UniProt: E8Y329, aspartate carbamoyltransferase

#1: Protein

Aspartate carbamoyltransferase / Aspartate transcarbamylase

Mass: 34337.105 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Escherichia coli (E. coli) / Strain: ATCC 55124 / KO11 / Gene: pyrB, EKO11_4066, KO11_22860 / Production host:

Escherichia coli (E. coli) / References: UniProt: E8Y328, aspartate carbamoyltransferase

#2: Protein

Aspartate carbamoyltransferase regulatory chain

Mass: 17143.625 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Escherichia coli (E. coli) / Strain: ATCC 55124 / KO11 / Gene: pyrI, EKO11_4067, KO11_22855 / Production host:

Escherichia coli (E. coli) / References: UniProt: E8Y329, aspartate carbamoyltransferase

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Non-polymers , 7 types, 469 molecules

#3: Chemical	ChemComp-PAL / N-(PHOSPHONACETYL)-L-ASPARTIC ACID Mass: 255.119 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₆H₁₀NO₈P
#4: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#5: Chemical	ChemComp-CTP / CYTIDINE-5'-TRIPHOSPHATE Mass: 483.156 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₉H₁₆N₃O₁₄P₃
#6: Chemical	ChemComp-UTP / URIDINE 5'-TRIPHOSPHATE Mass: 484.141 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₉H₁₅N₂O₁₅P₃ / Comment: UTP*YM
#7: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#8: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO₄
#9: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 458 / 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: 3.17 Å³/Da / Density % sol: 61.19 %
Crystal grow	Temperature: 293 K / Method: microdialysis / pH: 5.9 Details: 50 mM maleic acid, 1 mM PALA, 3 mM sodium azide, pH 5.9, Microdialysis, temperature 293K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.542 Å

Detector

Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Oct 18, 2012

Radiation

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

Radiation wavelength

Wavelength: 1.542 Å / Relative weight: 1

Reflection

Resolution: 2.2→31.81 Å / Num. all: 66369 / Num. obs: 66369 / % possible obs: 99.4 % / Observed criterion σ(I): -3 / Redundancy: 5.68 % / R_merge(I) obs: 0.039 / Net I/σ(I): 16.5

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Diffraction-ID	% possible all
2.2-2.28	5.58	0.409	3.4	1	100
2.28-2.37	5.64	0.326	4.2	1	100
2.37-2.48	5.65	0.259	5.1	1	100
2.48-2.61	5.64	0.192	6.5	1	100
2.61-2.77	5.66	0.138	8.5	1	99.9
2.77-2.99	5.71	0.101	11.4	1	99.8
2.99-3.29	5.71	0.068	16.1	1	99.6
3.29-3.76	5.76	0.045	25	1	99.3
3.76-4.74	5.77	0.031	35	1	98.6
4.74-31.81	5.7	0.024	48.2	1	96.6

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Processing

Software

Name	Version	Classification
d*TREK	9.9.8.8D	data reduction
PHENIX	1.8.1_1168	refinement
PDB_EXTRACT	3.11	data extraction
CrystalClear		data collection
d*TREK		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1D09

1d09

Resolution: 2.2→31.807 Å / Occupancy max: 1 / Occupancy min: 0.58 / SU ML: 0.23 / σ(F): 0 / Phase error: 21.89 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1957	3366	5.07 %
R_work	0.1626	-	-
obs	0.1643	66361	99.34 %
all	-	66361	-

Solvent computation

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

Displacement parameters

B_iso mean: 60.1597 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→31.807 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7132	0	157	458	7747

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	7432
X-RAY DIFFRACTION	f_angle_d	1.061	10122
X-RAY DIFFRACTION	f_dihedral_angle_d	14.418	2788
X-RAY DIFFRACTION	f_chiral_restr	0.073	1164
X-RAY DIFFRACTION	f_plane_restr	0.005	1294

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 (%)
2.2-2.2316	0.2846	141	0.2308	2607	X-RAY DIFFRACTION	100
2.2316-2.2649	0.2714	160	0.2328	2597	X-RAY DIFFRACTION	100
2.2649-2.3002	0.2698	147	0.2152	2585	X-RAY DIFFRACTION	100
2.3002-2.3379	0.2578	142	0.217	2627	X-RAY DIFFRACTION	100
2.3379-2.3782	0.2682	140	0.2168	2596	X-RAY DIFFRACTION	100
2.3782-2.4215	0.3273	120	0.2161	2633	X-RAY DIFFRACTION	100
2.4215-2.468	0.2415	145	0.2073	2595	X-RAY DIFFRACTION	100
2.468-2.5184	0.2501	135	0.196	2668	X-RAY DIFFRACTION	100
2.5184-2.5731	0.237	143	0.1893	2604	X-RAY DIFFRACTION	100
2.5731-2.633	0.2417	151	0.1893	2594	X-RAY DIFFRACTION	100
2.633-2.6988	0.2358	133	0.1862	2606	X-RAY DIFFRACTION	100
2.6988-2.7717	0.2212	153	0.183	2625	X-RAY DIFFRACTION	100
2.7717-2.8532	0.2331	124	0.1849	2624	X-RAY DIFFRACTION	100
2.8532-2.9452	0.2276	137	0.1806	2638	X-RAY DIFFRACTION	100
2.9452-3.0504	0.2444	141	0.1847	2610	X-RAY DIFFRACTION	100
3.0504-3.1724	0.2349	139	0.1817	2657	X-RAY DIFFRACTION	100
3.1724-3.3167	0.2473	145	0.1844	2596	X-RAY DIFFRACTION	99
3.3167-3.4913	0.1957	149	0.1676	2619	X-RAY DIFFRACTION	99
3.4913-3.7098	0.1834	146	0.1501	2627	X-RAY DIFFRACTION	99
3.7098-3.9957	0.1762	132	0.1425	2637	X-RAY DIFFRACTION	99
3.9957-4.3969	0.1599	137	0.1301	2631	X-RAY DIFFRACTION	99
4.3969-5.031	0.1435	151	0.1253	2648	X-RAY DIFFRACTION	98
5.031-6.3303	0.157	119	0.1685	2668	X-RAY DIFFRACTION	98
6.3303-31.8102	0.1715	136	0.1482	2703	X-RAY DIFFRACTION	95

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	0.0827	-0.2916	0.0714	0.2627	-0.0281	0.0588	0.0635	0.1943	0.215	0.08	-0.1458	0.5246	-0.5893	-0.1213	-0.0046	0.3685	0.0293	-0.0907	0.4289	0.1231	0.4834	35.3662	43.8975	3.0733
2	0.1141	0.2296	0.1067	0.1801	0.1093	0.1717	0.1174	0.5209	-0.0108	-0.5612	0.025	0.3852	-0.058	-0.6004	0.0003	0.3887	0.0374	-0.1533	0.4771	0.0547	0.4446	34.0103	32.4208	-3.0314
3	0.8673	0.37	-0.1199	0.9536	-0.0539	0.0087	-0.0633	0.1611	0.1571	-0.1088	0.137	-0.2123	-0.0689	0.0398	0.0233	0.3204	-0.0077	0.0544	0.334	0.0554	0.2167	50.4741	36.6571	2.3218
4	1.1033	0.2982	-0.0436	1.6335	0.1409	1.1168	0.0843	-0.01	0.1202	-0.0454	0.0487	0.113	-0.0716	-0.0357	-0	0.2449	0.0289	0.015	0.2615	0.0321	0.2744	48.8911	42.7755	12.1359
5	0.58	-0.3542	-0.5716	1.9425	-0.1214	1.0978	-0.0519	-0.0573	-0.1839	-0.1012	0.1042	0.4892	-0.1168	-0.19	0.0034	0.1871	-0.0325	-0.0367	0.3822	0.1067	0.486	28.3211	28.2229	11.724
6	0.1194	0.0999	0.0656	0.1006	0.2569	0.9826	0.0336	-0.6093	0.1921	0.2977	0.1704	0.6602	-0.3002	-0.615	-0.0027	0.285	0.0086	0.1144	0.5354	0.1849	0.7034	21.8413	32.2306	21.5072
7	1.2288	0.6483	1.0734	1.3805	0.8046	2.5703	-0.3089	0.4055	-0.461	0.6609	0.6604	0.7125	0.1679	0.7575	0.2196	0.2263	-0.0103	0.0833	0.324	0.2196	0.7277	31.3246	23.1041	21.4347
8	1.2519	0.0989	-0.5159	3.0776	0.2219	0.3552	-0.8061	-0.6981	-0.9549	1.8842	0.9306	1.3686	0.5843	0.4585	0.0396	0.1334	-0.2768	0.1372	0.3891	0.3066	0.8067	31.6984	17.6748	24.381
9	0.2355	-0.4713	0.159	0.2386	-0.1067	0.0988	0.0351	-0.1784	-0.424	-0.037	0.1518	0.6437	-0.1166	-0.2689	0.0006	0.2996	-0.0103	-0.0583	0.298	0.144	0.663	37.7332	15.7032	16.145
10	1.6926	-0.3142	0.0457	0.3501	0.7344	0.5756	0.0423	0.2782	-0.0708	-0.4609	0.2457	0.4161	0.0394	-0.2151	0.0003	0.2892	-0.0167	-0.101	0.3533	-0.0004	0.3249	41.4577	31.7305	-0.0247
11	0.179	0.0294	0.2756	0.1442	0.1157	0.9281	0.0473	-0.2519	0.0934	0.568	-0.7407	0.0008	-1.1813	-0.2439	-0.0178	0.5913	0.2414	-0.0303	0.5855	-0.1216	0.6694	18.1197	81.8766	26.4284
12	0.5585	0.0555	0.2401	0.3518	0.3629	0.6958	-0.4628	0.3039	-0.1648	0.1719	0.1058	-0.3206	0.0908	0.08	-0.0039	0.5935	0.183	0.0155	0.5284	-0.13	0.561	24.5099	72.0869	32.5476
13	0.0922	0.0267	-0.0064	0.0843	-0.1224	0.1504	-0.4945	-0.1678	-0.0489	0.0749	-0.4508	1.0758	0.8453	-0.1858	-0.0185	0.7235	-0.0231	0.1829	0.8339	-0.3585	0.8617	9.9246	71.1218	36.737
14	0.4583	-0.056	0.2005	0.3907	-0.235	0.2253	0.4519	0.5635	-0.1809	-0.6291	-0.5591	-0.1109	-0.2986	-0.7121	-0.0003	0.6019	0.2632	0.0295	0.6329	-0.1614	0.3705	22.255	72.1351	23.0874
15	0.3402	0.0971	-0.19	0.0486	-0.0107	0.1197	-0.0555	0.1697	-0.0865	0.0738	-0.3101	0.534	-0.3363	-0.8657	-0.0016	0.547	0.2129	-0.0058	0.8417	-0.166	0.711	16.1457	75.2595	23.5372
16	0.1125	0.0476	0.0877	0.4351	-0.2975	0.3636	0.4484	0.4818	0.0478	-1.7327	-0.4926	-0.4679	-0.0024	-0.4702	-0.0033	0.4787	0.2006	-0.1137	0.5609	-0.1515	0.6476	18.3222	67.1524	18.9883
17	0.3785	-0.5325	-0.0448	0.7751	0.0009	0.2957	-0.4056	-0.5036	0.0321	0.0251	0.2479	-0.0741	0.1073	-0.2698	0	0.3214	0.0542	0.0402	0.5301	-0.0154	0.4859	33.2461	51.8596	24.2343
18	0.152	-0.082	0.0444	0.4097	0.3984	0.4264	0.1356	-0.3606	-0.4006	-0.1541	-0.4367	0.6836	0.267	0.0249	-0.0013	0.2553	-0.0053	0.075	0.4619	-0.0346	0.6441	26.8245	48.5473	22.325
19	0.0878	-0.0991	-0.0194	0.1182	-0.0441	0.1611	-0.4277	-0.8264	0.4041	0.5788	0.3528	0.4508	-0.1119	-0.0732	0.0001	0.5251	-0.0171	0.0972	0.8063	-0.044	0.5829	26.9422	51.7654	29.9522
20	1.2269	0.2596	0.2859	1.3381	0.0388	0.9935	0.0246	-0.239	0.0949	0.1475	0.0268	0.1326	-0.0995	-0.1429	0	0.3285	0.0257	0.0315	0.3369	-0.0499	0.2644	59.5336	54.5048	78.2347
21	1.3422	1.1406	1.2311	0.808	0.2595	0.148	-0.0236	0.0413	0.0611	-0.0471	0.0485	0.0998	-0.0142	0.0235	-0	0.3204	0.0237	0.0352	0.3407	0.0057	0.2408	53.6512	47.1539	67.1279
22	1.7613	-0.2792	-0.9784	0.3838	-0.5394	0.7459	0.1	-0.0976	0.3348	0.0416	-0.0699	-0.0769	-0.2378	0.078	-0.0011	0.4636	-0.0347	0.0356	0.3471	0.0259	0.3742	70.0538	66.2908	67.689
23	0.3865	-0.021	0.1367	0.254	0.0941	0.6559	-0.3377	0.3352	0.6277	-0.9717	0.1922	0.4532	-0.8333	0.2626	-0.0237	0.6435	-0.001	-0.0098	0.3901	0.1179	0.5422	67.3793	72.964	57.8024
24	-0.0068	-0.0506	-0.2325	0.3052	0.0098	0.5221	-0.0681	0.3282	0.2726	-0.2481	0.1165	0.0734	-0.0064	0.2569	0.0001	0.5137	-0.0723	0.0802	0.4334	0.0368	0.3932	74.5708	62.5514	57.9311
25	0.2686	-0.4168	-0.4154	2.2754	0.2094	1.2989	-0.0504	0.592	-0.0018	-0.3714	0.3196	-0.4432	-0.1124	0.2754	0.2906	0.4963	-0.1135	0.2283	0.6242	-0.0096	0.4043	80.2992	61.8787	54.9917
26	0.9101	0.0687	0.8517	1.3074	0.0489	0.6201	0.0281	-0.1126	0.1539	0.0976	-0.0347	-0.0949	-0.125	0.09	0	0.3706	-0.0129	0.0347	0.3229	-0.0319	0.3064	73.0639	54.4829	71.7017
27	1.8369	-0.255	1.2789	1.8831	1.3759	2.1855	-0.2996	-0.3464	0.0713	0.6073	-0.0469	0.0767	0.0722	-0.0286	-0.0032	0.7904	0.2202	-0.0214	0.5952	-0.0964	0.4409	25.8593	79.6814	47.7201
28	0.6964	-0.4312	0.6281	0.9055	-0.2592	1.0808	-0.453	-0.0157	-0.1396	-0.4846	-0.0734	0.0308	-0.8069	-0.1084	-0.2337	0.7648	0.0755	-0.2546	0.3799	0.0778	0.4591	45.9635	68.2788	54.8473

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 16 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 17 through 32 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 33 through 53 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 54 through 134 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 135 through 187 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 188 through 214 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 215 through 236 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 237 through 261 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 262 through 284 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 285 through 310 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 10 through 19 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 20 through 45 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 46 through 57 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 58 through 76 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 77 through 89 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 90 through 104 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 105 through 130 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 131 through 143 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 144 through 153 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 1 through 53 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 54 through 134 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 135 through 187 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 188 through 215 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 216 through 236 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 237 through 261 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 262 through 310 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 11 through 95 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 96 through 153 )

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