PDB-4e2f: Crystal Structure of E. coli Aspartate Transcarbamoylase K164E/E2...

ID or keywords:

Entry

Database: PDB / ID: 4e2f

Title

Crystal Structure of E. coli Aspartate Transcarbamoylase K164E/E239K Mutant in an intermediate state

Components

Aspartate carbamoyltransferase catalytic chain
Aspartate carbamoyltransferase regulatory chain

Keywords

TRANSFERASE/PROTEIN BINDING /

transferase /

cooperativity / allosteric transition / intermediate / TRANSFERASE-PROTEIN BINDING complex

Function / homology

Function and homology information

aspartate carbamoyltransferase complex / pyrimidine nucleotide biosynthetic process /

aspartate carbamoyltransferase /

aspartate carbamoyltransferase activity /

amino acid binding / glutamine metabolic process / protein homotrimerization / 'de novo' UMP biosynthetic process / 'de novo' pyrimidine nucleobase biosynthetic process / zinc ion binding ...
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Guo, W. / Kantrowitz, E.R.

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2012
Title: Trapping and structure determination of an intermediate in the allosteric transition of aspartate transcarbamoylase.
Authors: Guo, W. / West, J.M. / Dutton, A.S. / Tsuruta, H. / Kantrowitz, E.R.

History

Deposition	Mar 8, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 2, 2012	Provider: repository / Type: Initial release
Revision 1.1	May 16, 2012	Group: Database references
Revision 1.2	May 30, 2012	Group: Database references
Revision 1.3	Feb 28, 2024	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_struct_conn_angle / struct_conn / struct_ncs_dom_lim / struct_ref_seq_dif / 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_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_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_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_label_asym_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_ncs_dom_lim.selection_details / _struct_ref_seq_dif.details / _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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Download

PDBx/mmCIF format	4e2f.cif.gz	1.1 MB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e2/4e2f ftp://data.pdbj.org/pub/pdb/validation_reports/e2/4e2f	HTTPS FTP

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Related structure data

Related structure data	1d09 1za1
Similar structure data	9atc-1 1tug-1 4fyx-1 1za2-1 4fyw-1 1tu0-1 5at1-1 2fzg-1 4fyv-1 2qg9-1 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	#215 - Nov 2017 Aspartate Transcarbamoylase similarity (18)

Deposited unit

I: Aspartate carbamoyltransferase catalytic chain

K: Aspartate carbamoyltransferase catalytic chain

G: Aspartate carbamoyltransferase catalytic chain

C: Aspartate carbamoyltransferase catalytic chain

A: Aspartate carbamoyltransferase catalytic chain

D: Aspartate carbamoyltransferase regulatory chain

B: Aspartate carbamoyltransferase regulatory chain

E: Aspartate carbamoyltransferase catalytic chain

J: Aspartate carbamoyltransferase regulatory chain

L: Aspartate carbamoyltransferase regulatory chain

H: Aspartate carbamoyltransferase regulatory chain

F: Aspartate carbamoyltransferase regulatory chain

hetero molecules

309 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	124.086, 144.814, 203.359
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	E
3	1	I
4	1	K
5	1	G
6	1	C
1	2	D
2	2	B
3	2	J
4	2	L
5	2	H
6	2	F

NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ALA	ALA	LEU	LEU	chain A and (resseq 1:310 )	A	E	1 - 310	1 - 310
2	1	ALA	ALA	LEU	LEU	chain E and (resseq 1:310 )	E	H	1 - 310	1 - 310
3	1	ALA	ALA	LEU	LEU	chain I and (resseq 1:310 )	I	A	1 - 310	1 - 310
4	1	ALA	ALA	LEU	LEU	chain K and (resseq 1:310 )	K	B	1 - 310	1 - 310
5	1	ALA	ALA	LEU	LEU	chain G and (resseq 1:310 )	G	C	1 - 310	1 - 310
6	1	ALA	ALA	LEU	LEU	chain C and (resseq 1:310 )	C	D	1 - 310	1 - 310
1	2	LYS	LYS	ASN	ASN	chain D and (resseq 13:153 )	D	F	13 - 153	13 - 153
2	2	LYS	LYS	ASN	ASN	chain B and (resseq 13:153 )	B	G	13 - 153	13 - 153
3	2	LYS	LYS	ASN	ASN	chain J and (resseq 13:153 )	J	I	13 - 153	13 - 153
4	2	LYS	LYS	ASN	ASN	chain L and (resseq 13:153 )	L	J	13 - 153	13 - 153
5	2	LYS	LYS	ASN	ASN	chain H and (resseq 13:153 )	H	K	13 - 153	13 - 153
6	2	LYS	LYS	ASN	ASN	chain F and (resseq 13:153 )	F	L	13 - 153	13 - 153

NCS ensembles :

ID
1
2

#1: Protein	Aspartate carbamoyltransferase catalytic chain / Aspartate transcarbamylase / ATCase Mass: 34337.105 Da / Num. of mol.: 6 / Mutation: K164E, E239K Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: b4245, JW4204, pyrB / Plasmid: pEK695 / Production host: Escherichia coli (E. coli) / Strain (production host): EK1104 / References: UniProt: P0A786, aspartate carbamoyltransferase
#2: Protein	Aspartate carbamoyltransferase regulatory chain Mass: 17143.625 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: b4244, JW4203, pyrI / Plasmid: pEK695 / Production host: Escherichia coli (E. coli) / Strain (production host): EK1104 / References: UniProt: P0A7F3
#3: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Zn
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 506 / 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: 2.96 Å³/Da / Density % sol: 58.41 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.75 Details: 16% (w/v) PEG 4000, 0.04 M Na2MoO4, 0.04 M N-cyclohexyl-3-aminopropanesulfonic acid, 30 mM Tris-acetate, pH 8.75, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
Detector	Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Jun 19, 2008 / Details: Rigaku Osmic VariMax
Radiation	Monochromator: Rigaku Osmic VariMax / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 2.8→29.89 Å / Num. all: 90709 / Num. obs: 83815 / % possible obs: 92.4 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.33 % / B_iso Wilson estimate: 84.25 Å² / R_merge(I) obs: 0.081 / Net I/σ(I): 8.7
Reflection shell	Resolution: 2.8→2.9 Å / Redundancy: 3.35 % / R_merge(I) obs: 0.473 / Mean I/σ(I) obs: 2.2 / Num. unique all: 8981 / % possible all: 92.4

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Processing

Software

Name	Version	Classification
CrystalClear		data collection
MOLREP		phasing
PHENIX	(phenix.refine: 1.7.2_869)	refinement
d*TREK		data reduction
d*TREK		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.8→29.888 Å / SU ML: 0.99 / σ(F): 1.34 / Phase error: 31.11 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2742	4207	5.02 %	5% random
R_work	0.214	-	-	-
obs	0.2171	83783	92.4 %	-
all	-	83904	-	-

Solvent computation

Shrinkage radii: 1.11 Å / VDW probe radii: 1.3 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 50.111 Å² / k_sol: 0.275 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.7772 Å²	0 Å²	-0 Å²
2-	-	2.9976 Å²	0 Å²
3-	-	-	-3.7748 Å²

Refinement step

Cycle: LAST / Resolution: 2.8→29.888 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21252	0	6	506	21764

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.014	21630
X-RAY DIFFRACTION	f_angle_d	1.511	29334
X-RAY DIFFRACTION	f_dihedral_angle_d	18.102	8040
X-RAY DIFFRACTION	f_chiral_restr	0.098	3414
X-RAY DIFFRACTION	f_plane_restr	0.006	3822

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	2415	X-RAY DIFFRACTION	POSITIONAL	0.097
1	2	E	2415	X-RAY DIFFRACTION	POSITIONAL	0.097
1	3	I	2415	X-RAY DIFFRACTION	POSITIONAL	0.989
1	4	K	2415	X-RAY DIFFRACTION	POSITIONAL	0.962
1	5	G	2415	X-RAY DIFFRACTION	POSITIONAL	1.059
1	6	C	2415	X-RAY DIFFRACTION	POSITIONAL	0.941
2	1	D	1105	X-RAY DIFFRACTION	POSITIONAL	0.084
2	2	B	1105	X-RAY DIFFRACTION	POSITIONAL	0.084
2	3	J	1105	X-RAY DIFFRACTION	POSITIONAL	0.115
2	4	L	1105	X-RAY DIFFRACTION	POSITIONAL	0.109
2	5	H	1105	X-RAY DIFFRACTION	POSITIONAL	0.097
2	6	F	1105	X-RAY DIFFRACTION	POSITIONAL	0.1

LS refinement shell

Refine-ID: X-RAY DIFFRACTION

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection obs	% reflection obs (%)
2.8-2.8318	0.4434	148	0.3815	2499	2647	89
2.8318-2.8651	0.4211	124	0.3653	2646	2770	93
2.8651-2.9	0.3876	151	0.327	2620	2771	92
2.9-2.9367	0.4039	134	0.3064	2655	2789	93
2.9367-2.9753	0.3472	145	0.3089	2613	2758	92
2.9753-3.016	0.3962	131	0.2957	2654	2785	93
3.016-3.0591	0.3844	151	0.292	2603	2754	93
3.0591-3.1047	0.3636	140	0.2842	2635	2775	93
3.1047-3.1531	0.389	141	0.2922	2641	2782	93
3.1531-3.2048	0.337	133	0.2864	2629	2762	92
3.2048-3.26	0.3683	142	0.2663	2628	2770	93
3.26-3.3192	0.3542	132	0.2585	2628	2760	92
3.3192-3.3829	0.3057	130	0.2568	2615	2745	92
3.3829-3.4519	0.3757	115	0.2634	2630	2745	90
3.4519-3.5268	0.3295	152	0.2609	2573	2725	91
3.5268-3.6087	0.3658	124	0.2527	2570	2694	90
3.6087-3.6988	0.2738	125	0.2494	2558	2683	89
3.6988-3.7986	0.2971	128	0.2498	2586	2714	90
3.7986-3.9102	0.3176	148	0.2293	2525	2673	89
3.9102-4.0361	0.2941	143	0.2323	2546	2689	89
4.0361-4.18	0.3012	128	0.2124	2502	2630	88
4.18-4.3469	0.2313	114	0.1913	2525	2639	87
4.3469-4.544	0.2445	150	0.1709	2555	2705	89
4.544-4.7827	0.2149	130	0.1487	2627	2757	91
4.7827-5.081	0.2435	150	0.153	2759	2909	96
5.081-5.4711	0.1951	159	0.1641	2848	3007	99
5.4711-6.0176	0.2741	153	0.1943	2880	3033	99
6.0176-6.8791	0.2486	157	0.1966	2925	3082	99
6.8791-8.6322	0.2493	158	0.1715	2944	3102	100
8.6322-29.888	0.1845	171	0.1847	2957	2128	96

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	0.7087	-0.3803	-0.1943	1.1975	-0.6969	1.0566	0.1505	-0.1491	-0.0296	-0.0253	-0.1687	0.055	0.1203	0.0896	0	0.2051	-0.0285	-0.0373	0.3659	-0.0204	0.2425	-30.4729	-33.257	27.0266
2	0.3889	0.0302	-0.1039	0.6822	-0.2871	1.2084	0.1121	-0.2127	0.1749	-0.1264	-0.0271	0.1463	-0.1848	0.176	-0	0.2224	0.0131	0.0089	0.2955	-0.0096	0.3124	-32.0004	-21.4585	16.269
3	1.6047	-0.3815	-0.2294	0.88	-0.8842	1.6177	-0.0331	-0.4383	0.2378	-0.0813	-0.0008	0.1545	-0.0275	-1.0168	-0.0006	0.338	0.023	-0.0002	0.8526	-0.1763	0.4515	-38.8252	-19.9053	45.4521
4	0.1089	-0.0972	0.5346	0.4804	-0.6451	2.1175	0.8702	-0.2205	0.4287	-0.4896	-0.4034	0.2264	0.1308	0.3875	0.103	0.5857	0.1368	0.0112	0.7379	-0.1752	0.808	-26.7899	-5.3545	46.4404
5	0.7244	-0.3828	0.8275	0.362	-0.4877	1.0495	-0.0521	-0.3392	-0.0332	-0.0121	0.1984	-0.0973	-0.0168	0.1865	0.0002	0.2849	-0.008	0.0839	0.5356	0.0247	0.3879	-25.8709	-27.3236	41.7225
6	1.4872	0.9504	0.4282	0.7213	-0.2128	1.2699	0.0286	0.0354	-0.0153	-0.3177	-0.0471	0.2011	-0.2296	0.151	-0	0.7731	-0.0922	-0.0423	0.4014	0.0341	0.3976	-25.024	33.9482	4.2784
7	0.5611	1.3024	-0.6482	3.8534	-0.8392	0.689	0.8873	-0.3121	-0.926	0.8437	-0.4005	-1.8993	0.2073	0.3874	0.4334	0.7787	0.0099	-0.264	0.3709	0.205	0.5433	-26.8106	16.9644	17.5353
8	1.6233	1.0531	0.0346	1.3177	0.0091	0.9514	-0.2546	0.1982	-0.0554	-0.53	0.2375	0.2453	-0.155	-0.0207	-0.01	0.6861	-0.0996	-0.0722	0.3692	0.0346	0.3355	-28.2886	23.5042	-3.8103
9	0.7774	-0.4491	0.5981	0.2881	-0.1077	0.338	-0.0935	1.385	-1.0775	-1.0749	0.1876	0.015	-0.0987	0.3877	-0.0007	1.2711	-0.119	-0.0189	0.9737	-0.3465	0.8698	-18.6328	15.3406	-17.8376
10	1.5172	0.3333	0.4053	0.0886	-0.1717	0.754	-0.1116	-0.1028	0.0153	-0.5373	0.2009	0.0148	-0.3379	0.5951	0.0071	0.6469	-0.1675	0.0371	0.3314	0.0417	0.4116	-15.5608	29.1648	-3.8171
11	1.0946	0.1915	0.1209	0.6201	0.2303	2.3271	-0.215	-0.4651	-0.1928	-0.177	-0.0503	-0.0437	-0.215	0.1519	-0	0.7005	-0.0574	-0.011	0.5341	0.0645	0.473	1.4621	32.9835	18.6135
12	0.2971	-0.1635	0.4019	0.0991	-0.2055	0.3814	-0.3019	-0.6102	-0.821	-0.4554	0.5012	0.2993	-0.3406	-0.262	0.1314	0.7195	-0.1248	0.0638	0.4903	-0.018	0.9026	-9.3423	16.9634	10.3557
13	0.2518	-0.1535	0.4207	0.4665	-0.775	1.3902	-0.0913	0.0439	-0.0614	-0.3817	-0.1945	-0.2899	-0.0301	0.4503	-0.0011	0.5616	0.0233	0.0924	0.5623	0.0859	0.5995	9.3715	21.9704	19.8477
14	0.7788	-0.0084	-0.1785	0.2136	0.0058	0.0904	0.0323	-0.2571	-0.1762	0.0237	-0.5841	-0.6425	0.435	0.5807	-0	1.0058	0.0952	0.0414	1.0144	0.2557	0.9904	15.9534	13.2434	35.2407
15	-0.0254	-0.1607	-0.184	0.3033	0.6321	0.9305	-0.1311	-0.4268	-0.043	-0.0842	0.4011	-0.1783	0.1274	-0.4517	0	0.7007	-0.0711	0.033	0.699	0.0506	0.6117	3.2772	27.9947	30.8473
16	1.8095	0.0434	0.1444	0.7632	-0.1658	0.1655	-0.0371	-0.2276	0.4017	0.4299	-0.0365	-0.0129	-0.1935	0.0673	0	0.697	0.0104	-0.0333	0.4897	-0.0148	0.4961	-24.3747	33.8617	34.3775
17	0.2353	-0.1555	0.1593	0.2066	-0.1861	0.1829	0.0777	0.8033	-0.3439	-1.5384	0.1389	0.8765	0.7396	-0.1868	0.0516	0.9303	0.0295	-0.1066	0.52	-0.1569	0.8139	-12.4606	16.6133	29.049
18	1.5527	0.3352	0.9505	0.7583	-0.0824	0.359	0.0376	-0.9113	-0.1104	0.4206	-0.0145	0.0594	0.0599	-0.2082	0.0595	0.7051	0.0091	0.0453	0.6635	0.0869	0.4515	-32.0629	22.68	42.6474
19	1.1	0.7664	-0.086	0.472	-0.0166	0.1427	-0.0299	-0.0356	-0.284	0.3069	0.1602	0.3237	0.7741	-0.8347	0.0004	0.7396	-0.2266	0.0476	0.9707	0.1116	0.9344	-49.0296	15.0307	34.384
20	1.4067	-1.0119	-0.4684	0.8157	-0.0811	0.791	-0.0439	0.0786	0.2123	-0.0364	0.2115	0.1198	-0.3483	-0.3551	-0	0.7483	0.0391	-0.0439	0.594	0.0623	0.3886	-36.2564	29.671	29.9921
21	0.8114	-0.1729	-0.9447	1.621	0.1808	1.35	0.0094	-0.0091	-0.0963	0.1534	-0.0506	0.0241	0.0999	0.0506	0.0001	0.1717	0.001	-0.0187	0.2874	-0.044	0.2264	-0.2755	-34.0766	26.3524
22	0.2881	0.2704	-0.4423	1.2692	-0.1339	0.5433	-0.4735	0.2795	0.555	-0.4307	0.4156	0.2917	-0.3049	-0.4489	0.0355	0.3991	0.1137	-0.1734	0.3758	0.0223	0.7025	-13.6298	-16.8761	28.1279
23	1.4085	-0.0861	-0.5406	0.4385	0.2075	0.3381	-0.0657	-0.1862	0.205	-0.0431	0.0747	-0.0636	-0.0594	0.1552	0	0.2401	0.0015	-0.0244	0.3212	-0.0743	0.2656	12.0431	-22.7399	27.8037
24	0.3692	-0.3074	-0.4011	1.2988	-0.4944	0.8693	0.3577	-0.5559	0.6754	0.5105	-0.3618	1.3729	-0.2068	0.3733	0.0168	0.3243	-0.1624	-0.0639	0.6545	-0.1751	0.7174	14.0841	-8.6938	16.3547
25	1.3038	-0.7253	-0.8189	0.276	0.0689	1.4588	0.0629	-0.0171	0.1427	-0.2614	-0.0375	0.005	0.0548	0.3253	0.0092	0.1951	-0.0459	-0.082	0.2068	-0.0662	0.2842	12.0554	-26.2573	14.0068
26	1.3666	-0.6112	-0.0809	0.3573	0.0601	0.0108	0.543	0.2697	-0.3038	0.0409	-0.4491	-0.0955	-0.8923	1.3596	0.0125	1.078	-0.3233	0.0036	0.7335	0.1618	0.5618	0.6062	9.5958	79.792
27	0.1968	-0.2816	0.1403	0.38	-0.1069	0.2552	0.2146	0.3469	-0.2412	0.0729	0.0437	0.1848	-0.6421	0.4117	0	0.801	-0.0826	0.0022	0.6076	-0.0004	0.4161	-3.7242	4.5037	67.8513
28	0.0838	-0.2288	0.0923	0.704	-0.1513	0.174	-0.1549	-0.0587	-0.0031	-0.0803	-0.1843	-0.1239	-0.2707	0.5151	-0.2226	0.8587	0.0947	-0.0283	-0.367	1.3022	-1.4445	-4.1198	-1.9503	76.7032
29	0.0002	-0.0128	-0.0014	0.0024	-0.0084	0.0105	-0.5637	0.1773	-0.7564	0.3203	0.2354	-0.2776	-0.629	0.3741	0	0.7315	0.002	-0.0088	0.3542	0.0306	0.5697	-12.4564	-2.3543	79.9009
30	1.6722	1.0188	-1.3093	1.2194	-1.2105	1.3435	0.0254	-0.9372	0.8414	-0.2681	-0.3905	-0.9185	-1.154	0.6518	-0.0351	1.4391	-0.1027	-0.0773	0.5641	0.0005	0.5704	-0.4589	11.4276	74.5418
31	0.2251	0.1193	-0.2617	0.2361	0.1659	0.7771	0.6226	0.0203	0.4983	0.4361	-0.0779	0.4793	-1.0941	-0.1682	0.0806	1.1033	0.0267	0.0531	0.479	0.0066	0.4987	-10.68	12.4985	73.1122
32	1.2101	0.5594	0.1381	1.1779	-0.0069	1.0333	-0.5639	-0.2286	0.2352	0.6711	0.4177	0.5424	0.2322	1.3807	-0.3083	1.0202	0.385	0.1419	0.8053	-0.0552	0.333	-12.4206	12.8971	66.2052
33	0.0222	0.0282	-0.0855	0.1869	-0.1582	0.2221	0.0725	-0.0113	-0.0891	0.0475	-0.2809	0.2595	-0.5557	0.2044	-0	0.7955	0.0196	0.0171	0.5754	0.0505	0.513	-20.3677	13.0465	54.0402
34	0.4466	0.1254	-0.5341	0.0352	-0.1657	0.6031	0.243	1.2403	-0.2523	-0.1104	0.1109	0.6346	-0.7338	-0.3091	0.0505	0.6829	0.0478	0.0743	0.4202	-0.14	0.435	-22.0133	4.4585	57.3235
35	0.8252	-0.742	-0.7965	0.5746	0.6366	1.116	0.0152	-0.1802	0.0034	0.4159	-0.1406	-0.0184	-0.36	0.3477	-0	0.4559	-0.0742	-0.1147	0.559	0.0879	0.3741	5.2255	-6.7891	70.8299
36	-0.0457	-0.2662	0.097	0.7047	0.0935	0.9604	0.0285	-0.1242	-0.0478	0.0036	-0.0584	-0.0505	-0.2093	-0.0445	-0	0.3419	-0.0502	0.0078	0.5354	-0.0302	0.4221	8.6441	-13.324	54.4627
37	0.8587	0.7863	-0.0906	1.2208	-0.417	0.9576	0.0712	-0.0033	-0.0434	-0.1371	-0.1078	-0.1666	0.07	0.014	-0	0.2319	0.0026	-0.0139	0.2583	0.0286	0.3494	-15.9159	-34.4055	0.5003
38	0.6881	0.1976	-0.0368	0.0521	-0.0656	0.1194	0.051	-0.6082	0.3056	0.4661	-0.2569	0.493	-0.8382	0.0461	-0.412	0.6286	-0.1363	-0.1215	0.1541	-0.1773	0.3347	-7.2508	-17.2718	10.9323
39	1.9342	-0.041	0.8774	0.2061	-0.1483	0.25	-0.1778	0.1474	0.1781	-0.0725	0.0638	-0.0901	-0.1656	-0.0041	0	0.2488	-0.0323	0.0031	0.3355	0.0353	0.2767	-20.3769	-23.1567	-11.145
40	0.8811	0.0681	-0.1402	0.0114	0.0958	0.1995	-0.1587	1.0097	0.7327	0.4805	0.0571	-0.3757	-1.2228	-0.6458	0.1012	0.8367	0.0773	-0.0584	0.474	0.2091	0.6846	-30.9175	-8.709	-7.5557
41	0.9186	0.0236	-0.4528	0.7516	0.48	0.8572	-0.1511	-0.393	-0.0329	0.0797	0.2007	0.151	-0.1471	-0.7529	0.0161	0.1004	-0.033	-0.0071	0.0306	0.0132	0.2649	-32.4911	-26.1679	-4.3041
42	0.1548	-0.0051	0.0593	0.9561	-1.0785	1.1727	0.004	0.0337	-0.0573	-0.1412	0.1099	-0.0161	-0.1934	-0.0998	0.0001	0.3684	0.0167	-0.0473	0.2838	0.0648	0.3562	-72.0721	-5.6839	8.8981
43	1.8013	-0.2653	0.8357	0.2767	0.5718	0.5262	-0.225	-0.2549	0.522	-0.1525	0.2775	0.0042	-0.2998	0.0962	0.0004	0.5644	-0.0011	-0.0248	0.5348	-0.0406	0.5164	-59.4879	-13.1148	19.2868
44	1.5002	0.7047	-0.867	0.8002	-0.5285	0.6173	-0.1113	-0.0257	0.2945	0.1927	0.2266	0.1354	-0.0004	0.0886	0	0.555	0.0566	-0.0999	0.3008	0.0467	0.3888	-70.8196	7.1334	1.8036
45	0.5404	0.7744	-0.0311	0.702	-0.0644	0.9343	-0.0711	-0.2017	0.0854	0.0397	0.1476	0.0287	-0.1103	0.0709	-0.0003	0.6248	-0.0238	-0.1451	0.3575	-0.0039	0.4034	-55.0039	14.5936	-2.3909
46	1.2663	-0.6251	0.0684	1.5036	0.68	0.4824	-0.1179	0.6432	0.6598	-1.1415	-0.3546	-0.3498	0.2917	-0.2339	-1.0181	1.0369	-0.102	0.3458	0.8219	-0.0271	0.883	29.6703	10.5263	-26.8502
47	0.2946	0.1492	-0.0468	0.6245	0.6817	0.8333	-0.0996	-0.0825	0.4728	-0.1756	-0.0003	-0.4658	0.1369	0.0895	-0	0.5087	-0.0569	0.215	0.5975	0.032	0.7491	23.5602	3.1728	-17.6836
48	0.1742	-0.1256	-0.008	0.3398	0.5818	1.5049	0.4714	0.7452	0.3707	-0.1367	0.1051	-0.9114	-1.3043	1.1449	0.0615	0.6256	-0.2024	0.1879	0.7272	-0.0052	0.9716	29.8019	6.637	-19.3902
49	0.4343	0.0565	-0.3073	0.0933	-0.1353	0.2345	0.7322	-0.6666	0.9965	-0.1307	0.1987	-0.2976	-0.4601	0.3246	0.0151	0.8951	-0.3127	0.2841	0.8245	-0.2224	1.0416	28.5954	13.3183	-13.0774
50	0.2953	-0.1677	0.2239	0.4213	0.2621	0.5715	-0.3495	0.4016	0.1605	-0.3073	0.5175	-0.1267	-0.4701	-0.1851	-0.0607	0.9783	-0.3902	0.2555	0.7601	-0.0937	1.1046	23.2436	13.3961	-8.3731
51	0.1361	0.1687	-0.2211	0.1857	-0.3286	0.3964	-0.4461	0.5203	-0.0544	0.0242	0.1031	0.2282	-0.1495	0.3774	0	0.7816	-0.0831	0.0754	0.7026	-0.0525	0.9544	16.0522	13.2346	4.2931
52	0.0578	-0.0397	0.0207	0.0334	-0.0148	0.031	-0.7613	-0.2513	1.054	-0.1611	-0.0069	-0.673	0.6258	-0.4718	-0.0008	1.4346	-0.1252	0.2629	0.8207	0.1123	1.317	20.2872	4.8819	4.2979
53	0.5611	-0.1371	-0.0693	0.3365	0.4159	0.3778	0.4039	-0.3575	0.7329	-0.162	-0.2695	-0.2366	-0.2129	0.1967	0.0004	0.441	-0.0641	0.1267	0.5072	0.1246	0.4706	20.9587	-7.8976	-23.1237
54	0.4016	0.3188	0.1006	0.2044	0.0739	0.1771	0.043	0.3108	-0.1235	-0.8956	0.2673	-0.4119	-0.1001	0.4168	0.0003	0.615	-0.0595	0.1376	0.4797	0.0572	0.5257	21.1336	-5.6583	-29.1135
55	0.4244	0.0943	-0.4274	1.2528	-0.389	0.2231	0.0889	0.0809	0.0758	-0.2669	-0.1169	-0.0777	-0.3775	0.0123	-0.0828	0.2397	-0.096	0.0526	0.4658	0.0712	0.3906	12.0837	-15.0939	-24.897
56	0.4961	-0.0673	-0.577	0.0437	0.1344	0.6171	0.2488	0.2258	0.1478	0.0469	-0.047	-0.0111	-0.073	0.2428	0	0.3977	-0.1074	-0.0249	0.53	0.1349	0.6124	-2.6663	-13.1262	-16.5157

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain I and (resseq 1:66)
2	X-RAY DIFFRACTION	2	chain I and (resseq 67:134)
3	X-RAY DIFFRACTION	3	chain I and (resseq 135:227)
4	X-RAY DIFFRACTION	4	chain I and (resseq 228:253)
5	X-RAY DIFFRACTION	5	chain I and (resseq 254:310)
6	X-RAY DIFFRACTION	6	chain K and (resseq 1:66)
7	X-RAY DIFFRACTION	7	chain K and (resseq 67:87)
8	X-RAY DIFFRACTION	8	chain K and (resseq 88:195)
9	X-RAY DIFFRACTION	9	chain K and (resseq 196:265)
10	X-RAY DIFFRACTION	10	chain K and (resseq 266:310)
11	X-RAY DIFFRACTION	11	chain G and (resseq 1:66)
12	X-RAY DIFFRACTION	12	chain G and (resseq 67:87)
13	X-RAY DIFFRACTION	13	chain G and (resseq 88:195)
14	X-RAY DIFFRACTION	14	chain G and (resseq 196:265)
15	X-RAY DIFFRACTION	15	chain G and (resseq 266:310)
16	X-RAY DIFFRACTION	16	chain C and (resseq 1:66)
17	X-RAY DIFFRACTION	17	chain C and (resseq 67:87)
18	X-RAY DIFFRACTION	18	chain C and (resseq 88:212)
19	X-RAY DIFFRACTION	19	chain C and (resseq 213:265)
20	X-RAY DIFFRACTION	20	chain C and (resseq 266:310)
21	X-RAY DIFFRACTION	21	chain A and (resseq 1:66)
22	X-RAY DIFFRACTION	22	chain A and (resseq 67:87)
23	X-RAY DIFFRACTION	23	chain A and (resseq 88:223)
24	X-RAY DIFFRACTION	24	chain A and (resseq 224:242)
25	X-RAY DIFFRACTION	25	chain A and (resseq 243:310)
26	X-RAY DIFFRACTION	26	chain D and (resseq 10:19)
27	X-RAY DIFFRACTION	27	chain D and (resseq 20:41)
28	X-RAY DIFFRACTION	28	chain D and (resseq 42:50)
29	X-RAY DIFFRACTION	29	chain D and (resseq 51:57)
30	X-RAY DIFFRACTION	30	chain D and (resseq 58:67)
31	X-RAY DIFFRACTION	31	chain D and (resseq 68:87)
32	X-RAY DIFFRACTION	32	chain D and (resseq 88:114)
33	X-RAY DIFFRACTION	33	chain D and (resseq 115:143)
34	X-RAY DIFFRACTION	34	chain D and (resseq 144:153)
35	X-RAY DIFFRACTION	35	chain B and (resseq 10:67)
36	X-RAY DIFFRACTION	36	chain B and (resseq 68:153)
37	X-RAY DIFFRACTION	37	chain E and (resseq 1:66)
38	X-RAY DIFFRACTION	38	chain E and (resseq 67:87)
39	X-RAY DIFFRACTION	39	chain E and (resseq 88:223)
40	X-RAY DIFFRACTION	40	chain E and (resseq 224:242)
41	X-RAY DIFFRACTION	41	chain E and (resseq 243:310)
42	X-RAY DIFFRACTION	42	chain J and (resseq 10:67)
43	X-RAY DIFFRACTION	43	chain J and (resseq 68:153)
44	X-RAY DIFFRACTION	44	chain L and (resseq 10:67)
45	X-RAY DIFFRACTION	45	chain L and (resseq 68:153)
46	X-RAY DIFFRACTION	46	chain H and (resseq 10:19)
47	X-RAY DIFFRACTION	47	chain H and (resseq 20:50)
48	X-RAY DIFFRACTION	48	chain H and (resseq 51:67)
49	X-RAY DIFFRACTION	49	chain H and (resseq 68:87)
50	X-RAY DIFFRACTION	50	chain H and (resseq 88:114)
51	X-RAY DIFFRACTION	51	chain H and (resseq 115:143)
52	X-RAY DIFFRACTION	52	chain H and (resseq 144:153)
53	X-RAY DIFFRACTION	53	chain F and (resseq 10:41)
54	X-RAY DIFFRACTION	54	chain F and (resseq 42:67)
55	X-RAY DIFFRACTION	55	chain F and (resseq 68:114)
56	X-RAY DIFFRACTION	56	chain F and (resseq 115:153)

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