PDB-4iv5: X-ray crystal structure of a putative aspartate carbamoyltransfer...

ID or keywords:

Entry

Database: PDB / ID: 4iv5

Title

X-ray crystal structure of a putative aspartate carbamoyltransferase from Trypanosoma cruzi

Components

Aspartate carbamoyltransferase, putative

Keywords

TRANSFERASE / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Seattle Structural Genomics Center for Infectious Disease / SSGCID / aspartate carbamoyltransferase

Function / homology

Function and homology information

aspartate carbamoyltransferase / aspartate carbamoyltransferase activity / amino acid metabolic process / amino acid binding / 'de novo' UMP biosynthetic process / 'de novo' pyrimidine nucleobase biosynthetic process
Similarity search - Function

Biological species

Trypanosoma cruzi (eukaryote)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: TO BE PUBLISHED
Title: X-ray crystal structure of a putative aspartate carbamoyltransferase from Trypanosoma cruzi
Authors: Fairman, J.W. / Abendroth, J.A. / Edwards, T.E. / Lorimer, D.

History

Deposition	Jan 22, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 10, 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 / 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 / _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	4iv5.cif.gz	686.2 KB	Display	PDBx/mmCIF format
PDB format	pdb4iv5.ent.gz	570.6 KB	Display	PDB format
PDBx/mmJSON format	4iv5.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/iv/4iv5 ftp://data.pdbj.org/pub/pdb/validation_reports/iv/4iv5	HTTPS FTP

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Related structure data

Related structure data	1ml4S S: Starting model for refinement
Similar structure data	5vmq-d 6jks-1 6jkr-2 6jkq-2 3csu-d 6jkt-2 6jkq-1 2p2g-1 6jkr-1 7k46-1 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: TrcrA.01049.b.B1

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#215 - Nov 2017 Aspartate Transcarbamoylase similarity (8)

Deposited unit

A: Aspartate carbamoyltransferase, putative

B: Aspartate carbamoyltransferase, putative

C: Aspartate carbamoyltransferase, putative

D: Aspartate carbamoyltransferase, putative

E: Aspartate carbamoyltransferase, putative

F: Aspartate carbamoyltransferase, putative

hetero molecules

223 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Aspartate carbamoyltransferase, putative

B: Aspartate carbamoyltransferase, putative

F: Aspartate carbamoyltransferase, putative

hetero molecules

defined by software
111 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Aspartate carbamoyltransferase, putative

D: Aspartate carbamoyltransferase, putative

E: Aspartate carbamoyltransferase, putative

hetero molecules

defined by software
111 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	83.980, 134.550, 159.460
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Aspartate carbamoyltransferase, putative Mass: 37025.840 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma cruzi (eukaryote) / Strain: CL Brener / Gene: Tc00.1047053508375.30, Tc00.1047053511923.110 / Production host: Escherichia coli (E. coli) References: UniProt: O15636, UniProt: Q4D3W3*PLUS, aspartate carbamoyltransferase
#2: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: PO₄
#3: Chemical	ChemComp-UNX / UNKNOWN ATOM OR ION Num. of mol.: 11 / Source method: obtained synthetically
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 868 / 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: 2.12 Å³/Da / Density % sol: 42 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: pACT E10: 0.2 M sodium monobasic phosphate/potassium dibasic phosphate, 20% PEG 3350, protein at 18.47 mg/ml K, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

ROTATING ANODE / Type: RIGAKU FR-E+ SUPERBRIGHT / Wavelength: 1.54 Å

Detector

Type: RIGAKU SATURN 944+ / Detector: CCD / Date: Aug 28, 2012

Radiation

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

Radiation wavelength

Wavelength: 1.54 Å / Relative weight: 1

Reflection

Resolution: 2.1→50 Å / Num. all: 105706 / Num. obs: 102675 / % possible obs: 97.1 % / Observed criterion σ(I): -3 / R_merge(I) obs: 0.127 / Net I/σ(I): 8.93

Reflection shell

Resolution (Å)	R_merge(I) obs	Mean I/σ(I) obs	Diffraction-ID	% possible all
2.1-2.15	0.555	2.61	1	91.8
2.15-2.21	0.496	3.06	1	98.7
2.21-2.28	0.452	3.34	1	99.2
2.28-2.35	0.377	3.97	1	99.3
2.35-2.42	0.368	4.03	1	99.1
2.42-2.51	0.303	4.77	1	98.8
2.51-2.6	0.264	5.24	1	98.8
2.6-2.71	0.233	5.83	1	98.5
2.71-2.83	0.203	6.29	1	98.4
2.83-2.97	0.176	6.83	1	98
2.97-3.13	0.146	8	1	97.8
3.13-3.32	0.115	9.98	1	97.6
3.32-3.55	0.082	14.35	1	97
3.55-3.83	0.063	18.83	1	96.4
3.83-4.2	0.053	22.27	1	95.8
4.2-4.7	0.046	25.03	1	95.3
4.7-5.42	0.052	21.81	1	94.2
5.42-6.64	0.065	16.78	1	93.7
6.64-9.39	0.043	22.05	1	91.9

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
REFMAC	5.7.0032	refinement
PDB_EXTRACT	3.11	data extraction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1ML4

1ml4

Resolution: 2.1→49.48 Å / Cor.coef. F_o:F_c: 0.945 / Cor.coef. F_o:F_c free: 0.918 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 10.118 / SU ML: 0.136 / Cross valid method: THROUGHOUT / ESU R: 0.248 / ESU R Free: 0.197 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23807	5134	5 %	RANDOM
R_work	0.19146	-	-	-
obs	0.19381	97768	97.17 %	-
all	-	105706	-	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 25.475 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.16 Å²	0 Å²	0 Å²
2-	-	-0.23 Å²	-0 Å²
3-	-	-	1.39 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→49.48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13462	0	45	868	14375

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.019	13756
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	13442
X-RAY DIFFRACTION	r_angle_refined_deg	1.506	1.974	18670
X-RAY DIFFRACTION	r_angle_other_deg	0.808	3	30771
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.219	5	1781
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.214	23.189	533
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.523	15	2355
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.857	15	105
X-RAY DIFFRACTION	r_chiral_restr	0.076	0.2	2258
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	15384
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	3005
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.601	1.171	7118
X-RAY DIFFRACTION	r_mcbond_other	0.601	1.171	7117
X-RAY DIFFRACTION	r_mcangle_it	1.004	1.752	8874
X-RAY DIFFRACTION	r_scbond_it	0.682	1.223	6638
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.1→2.155 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.294	326	-
R_work	0.241	6712	-
obs	-	-	91.33 %

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	3.956	2.4093	4.2348	2.8744	2.8508	10.7116	0.0614	0.3078	0.4258	0.1705	0.1593	0.2454	-0.4189	-0.2823	-0.2207	0.0974	0.0556	0.0625	0.1663	0.1112	0.2078	43.0242	119.0936	9.1208
2	1.5299	-0.1556	-0.3011	1.2873	0.0166	0.8286	0.0594	0.143	0.0981	-0.0191	-0.0679	0.0222	-0.0578	-0.0189	0.0085	0.0459	-0.0001	0.0162	0.0578	0.0152	0.0153	47.0194	109.1257	12.9503
3	3.4449	-1.268	-2.7064	7.0016	2.3648	9.1203	-0.443	-0.815	0.3471	0.7931	0.3744	-0.0787	0.3862	0.5335	0.0686	0.268	0.034	-0.0909	0.3499	-0.1112	0.4177	65.6404	114.8875	28.2163
4	2.6748	0.2977	0.2304	2.0026	-0.2681	2.4238	0.1532	-0.2304	0.559	0.2509	-0.0513	-0.0393	-0.2964	-0.0245	-0.1019	0.0754	-0.0084	0.03	0.0272	-0.0554	0.1458	55.4662	121.0849	24.5922
5	1.8328	0.072	-0.4353	1.6336	-0.5549	0.5899	0.0002	-0.0265	0.1577	0.1277	0.0232	0.1842	-0.0788	-0.1266	-0.0234	0.0794	-0.0014	0.0333	0.1011	-0.016	0.0715	35.6626	111.0627	23.4194
6	3.0976	-1.2728	0.0566	5.4816	-1.5851	3.257	-0.0514	-0.2302	0.2896	0.5979	-0.0217	0.6409	-0.1077	-0.0575	0.0731	0.1813	0.0209	0.1687	0.1372	-0.041	0.2326	25.4078	112.7225	33.3233
7	1.8741	0.1781	-0.3392	1.6029	-0.6224	1.3724	-0.019	-0.0615	-0.1109	0.1669	0.0112	0.225	0.0227	-0.1558	0.0078	0.0683	-0.0203	0.0534	0.0542	-0.0162	0.0587	34.6282	98.3208	24.616
8	1.2455	-1.8521	-2.8768	5.4349	0.3951	17.0229	0.2725	0.0695	-0.1366	-0.3992	-0.3798	-0.0809	-0.0973	0.4842	0.1073	0.1846	-0.0173	-0.015	0.1435	-0.0708	0.2238	59.7723	82.5987	2.8773
9	2.9865	1.9234	-0.8557	4.3692	-2.6627	3.6942	-0.0502	0.1909	-0.4508	-0.1673	0.0065	-0.1421	0.3101	0.1483	0.0437	0.0755	-0.0049	0.0376	0.1016	-0.0796	0.1153	69.1411	83.564	4.4952
10	3.1339	-0.8349	2.1619	1.8718	0.2318	12.7899	-0.054	0.054	-0.0139	0.1618	0.0071	0.0224	0.1837	0.1828	0.0469	0.0356	-0.009	0.0211	0.0105	-0.0069	0.0518	59.3913	94.7981	14.1715
11	2.015	-0.2563	-0.8496	0.9507	0.16	1.079	-0.1126	-0.0975	-0.2477	0.1813	-0.0042	-0.0111	0.126	0.0381	0.1168	0.0521	-0.0103	0.0121	0.0301	0.0058	0.0351	59.5854	90.386	20.3024
12	4.2466	0.5809	-0.2934	4.6449	1.4162	5.4466	0.0067	-0.258	-0.6793	0.4442	-0.2831	-0.4083	0.5295	0.0192	0.2764	0.13	0.025	0.0513	0.0715	0.1007	0.2646	78.279	72.8627	16.4475
13	3.6638	3.6459	0.5525	7.7057	1.1331	2.3436	0.5281	-0.7181	-0.6082	1.0455	-0.6202	-1.2182	0.5262	0.0134	0.0921	0.2979	-0.0016	-0.0868	0.2152	0.1833	0.368	87.0654	77.3895	21.5837
14	5.7695	0.4733	1.2286	2.2535	-0.0183	1.7196	0.0334	-0.1315	-0.3559	0.1258	-0.1551	-0.4575	0.092	0.2053	0.1218	0.0722	0.0134	0.0189	0.1116	0.0216	0.1786	81.287	86.1565	14.911
15	3.6994	1.3744	0.9092	3.8443	1.3863	0.5553	0.0654	-0.1659	-0.3315	0.2739	0.0181	-0.1876	0.0987	-0.0064	-0.0835	0.133	0.0181	0.0378	0.0602	0.0832	0.2165	63.1315	80.7403	71.3626
16	2.0216	0.1917	0.1317	1.4339	0.3371	0.8817	-0.0794	-0.0865	-0.1656	0.0587	0.0276	0.07	0.0333	0.0343	0.0518	0.0305	-0.0077	0.018	0.025	0.0072	0.0227	57.2571	92.1539	70.7074
17	1.2377	0.454	-0.227	1.6797	-0.1	0.1532	-0.1007	0.3705	-0.0903	-0.181	-0.0233	-0.0193	0.0075	-0.1088	0.124	0.1077	-0.0011	0.0271	0.177	-0.0571	0.1133	70.0598	92.0996	54.9208
18	1.8787	0.8582	0.7344	1.4267	0.2934	0.9175	-0.0896	0.1666	-0.4622	-0.0194	0.0625	-0.0117	0.0652	-0.0215	0.0271	0.059	-0.0138	0.069	0.0456	-0.0727	0.2271	51.1045	75.444	59.8782
19	16.3795	-0.1269	4.8806	8.0186	-0.2364	9.7948	-0.1805	-0.2648	-0.1958	0.305	-0.0131	0.0805	0.2208	0.4548	0.1936	0.1936	-0.0194	0.0849	0.0754	-0.0871	0.3318	48.8482	61.642	61.9886
20	3.1786	-0.0051	-0.5162	3.1879	0.2606	4.4957	0.0063	0.3915	-0.5419	-0.1153	-0.1763	0.365	0.0541	-0.3229	0.17	0.0317	-0.0193	0.0414	0.1031	-0.1622	0.3015	37.8117	74.7	55.378
21	2.3707	0.5295	0.4258	1.2508	0.3587	1.3247	-0.0887	0.0713	-0.2217	-0.0139	-0.0913	0.3051	0.0778	-0.0835	0.18	0.054	-0.0125	0.0359	0.0404	-0.0573	0.1551	41.6248	85.8471	63.278
22	1.3057	-0.7301	0.0659	1.6661	0.2388	1.042	0.0172	-0.1024	0.0849	0.0919	0.0383	0.1065	-0.0792	-0.0025	-0.0555	0.0944	0.0053	0.0317	0.0525	0.0006	0.0362	49.1678	117.5548	70.6386
23	0.3879	0.0965	0.4241	1.8562	0.5283	2.1184	-0.0317	0.0778	-0.0304	-0.2064	-0.0459	0.2802	-0.0597	-0.0958	0.0776	0.0653	0.0102	-0.0238	0.0469	-0.0168	0.0505	45.0475	103.3375	59.2435
24	0.5645	-0.1279	0.0378	2.0105	-0.8698	0.7955	0.0902	0.0677	0.0978	-0.0712	-0.0207	0.2432	-0.0329	-0.0005	-0.0695	0.065	0.0364	0.0092	0.0375	0.0113	0.0575	40.6694	128.6905	58.9021
25	2.2905	-0.9948	-1.0781	4.1155	0.8928	3.9042	-0.167	0.1659	-0.1055	0.1571	0.1598	0.5395	0.0798	-0.345	0.0072	0.0574	0.0331	0.0128	0.0919	0.049	0.2	28.6761	134.0535	58.6928
26	2.5138	0.7583	-0.333	3.0941	-0.5068	0.9007	0.0421	0.3758	0.266	-0.4164	-0.0088	0.085	-0.129	0.0665	-0.0333	0.1611	0.0474	0.0035	0.128	0.0703	0.0867	45.1659	138.3141	49.4965
27	4.2286	-4.9834	-8.7439	8.9359	6.7059	25.4796	0.2809	0.0608	0.4411	-0.2984	-0.1678	-0.1567	-0.4513	0.2078	-0.1131	0.1466	-0.0006	0.057	0.1669	0.0644	0.5584	53.0732	145.9153	53.9285
28	1.2992	0.2571	-0.2714	1.915	-0.805	1.3915	0.0768	0.0893	0.1863	-0.0327	-0.0716	0.0308	0.0381	0.1152	-0.0052	0.0447	0.0318	0.0135	0.054	0.0139	0.0281	53.8647	128.3974	61.2878
29	2.2967	-0.9524	0.1882	1.3285	-0.2924	1.8184	0.0372	-0.0922	0.2992	0.0013	-0.0055	-0.3961	-0.107	0.1157	-0.0317	0.1003	-0.0179	0.0166	0.0812	-0.0386	0.1416	86.0784	117.4059	67.905
30	10.8477	7.3562	-6.6349	5.0959	-4.5735	4.1538	0.3027	-0.7637	0.147	0.1729	-0.3003	0.046	-0.0687	0.3574	-0.0024	0.2167	-0.0135	-0.0022	0.3756	-0.0792	0.0892	81.764	103.1611	75.0099
31	2.4153	-1.3826	-0.5533	3.2241	0.0548	0.2245	-0.0153	0.1012	-0.0409	-0.1595	-0.0379	0.031	0.0494	-0.0771	0.0532	0.0417	-0.0036	0.0158	0.0994	-0.0132	0.0381	70.0425	109.3765	63.5332
32	1.9373	-1.3883	-0.3611	1.4608	0.8462	0.8082	0.4208	0.5164	0.151	-0.3338	-0.3807	-0.1166	-0.118	-0.1142	-0.0402	0.2267	0.0993	0.0431	0.214	0.0566	0.0975	67.5461	119.8499	55.1202
33	2.2152	-0.7157	-1.199	1.9361	1.1212	1.2406	0.142	0.0818	0.2175	-0.1923	-0.0057	-0.372	-0.1965	0.0551	-0.1363	0.1168	-0.0008	0.0552	0.0895	0.0439	0.1361	88.7408	111.7335	55.5931
34	3.8857	-1.321	-0.8463	4.881	1.4595	4.0737	0.2199	0.2487	0.5907	-0.6202	-0.0103	-0.7903	-0.4088	0.0917	-0.2096	0.2201	-0.0348	0.2211	0.1346	0.0322	0.2918	99.4612	112.1883	46.4169
35	1.6485	-0.5573	-0.8671	2.0059	0.8105	2.006	-0.0921	0.0096	-0.1236	-0.1678	-0.016	-0.2781	0.1383	0.103	0.1082	0.0744	0.0176	0.0621	0.0536	0.0224	0.0815	88.5033	98.4029	55.2168
36	18.3582	-9.4343	-6.5335	10.6962	1.6472	2.8383	0.468	0.8955	0.2749	-1.0436	-0.3784	-0.4865	0.0273	-0.371	-0.0896	0.2491	-0.0574	0.1453	0.2313	0.0891	0.3423	81.1612	116.3776	-0.2907
37	3.5701	1.4549	0.2225	0.6736	0.1134	0.4188	-0.0295	0.3366	0.1552	-0.0394	0.1561	-0.1053	-0.2705	0.1074	-0.1265	0.1826	-0.0445	0.1202	0.1591	0.0067	0.3976	80.8449	122.7844	5.9712
38	13.7415	-10.5005	-6.0431	20.263	16.5102	15.5539	0.0568	0.474	0.478	-0.4899	0.1495	-0.5362	-0.1112	0.1595	-0.2063	0.1941	-0.0241	0.1011	0.2595	0.1278	0.1396	62.8529	118.7818	0.3798
39	3.4951	-1.3403	-0.4281	4.9971	1.5911	0.7239	0.0193	-0.1599	0.237	0.1019	0.0433	-0.3015	-0.0206	0.0443	-0.0626	0.0521	-0.0361	0.0402	0.0639	-0.026	0.1168	70.5065	110.52	14.1255
40	25.592	-2.3379	-0.1425	0.2193	0.0146	0.0043	-0.1273	-0.0696	0.0791	0.0627	0.0717	-0.0082	0.0231	-0.0281	0.0556	0.4738	0.0413	-0.0899	0.6101	-0.0384	0.4005	77.9629	99.1564	23.7753
41	1.4334	0.5486	0.1813	1.0234	0.5617	0.3795	0.0357	-0.1536	0.1052	0.3567	0.0564	-0.2475	0.1616	0.129	-0.0921	0.2545	-0.0167	-0.1044	0.247	-0.0154	0.3069	80.8631	104.3549	19.2992
42	0.1539	0.4697	0.0689	1.6459	-0.0229	0.526	0.0001	-0.0027	-0.0299	0.1126	-0.0244	-0.1788	-0.108	0.1084	0.0243	0.0819	-0.034	0.0184	0.0983	-0.0207	0.2256	79.7608	129.9567	19.3708

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	4 - 15
2	X-RAY DIFFRACTION	2	A	16 - 81
3	X-RAY DIFFRACTION	3	A	82 - 94
4	X-RAY DIFFRACTION	4	A	95 - 126
5	X-RAY DIFFRACTION	5	A	127 - 189
6	X-RAY DIFFRACTION	6	A	190 - 227
7	X-RAY DIFFRACTION	7	A	228 - 327
8	X-RAY DIFFRACTION	8	B	3 - 14
9	X-RAY DIFFRACTION	9	B	15 - 46
10	X-RAY DIFFRACTION	10	B	47 - 60
11	X-RAY DIFFRACTION	11	B	61 - 151
12	X-RAY DIFFRACTION	12	B	152 - 194
13	X-RAY DIFFRACTION	13	B	195 - 272
14	X-RAY DIFFRACTION	14	B	273 - 327
15	X-RAY DIFFRACTION	15	C	3 - 21
16	X-RAY DIFFRACTION	16	C	22 - 81
17	X-RAY DIFFRACTION	17	C	82 - 127
18	X-RAY DIFFRACTION	18	C	128 - 211
19	X-RAY DIFFRACTION	19	C	212 - 222
20	X-RAY DIFFRACTION	20	C	223 - 268
21	X-RAY DIFFRACTION	21	C	269 - 327
22	X-RAY DIFFRACTION	22	D	4 - 75
23	X-RAY DIFFRACTION	23	D	76 - 128
24	X-RAY DIFFRACTION	24	D	129 - 204
25	X-RAY DIFFRACTION	25	D	205 - 222
26	X-RAY DIFFRACTION	26	D	223 - 271
27	X-RAY DIFFRACTION	27	D	272 - 282
28	X-RAY DIFFRACTION	28	D	283 - 327
29	X-RAY DIFFRACTION	29	E	3 - 28
30	X-RAY DIFFRACTION	30	E	29 - 46
31	X-RAY DIFFRACTION	31	E	47 - 81
32	X-RAY DIFFRACTION	32	E	82 - 120
33	X-RAY DIFFRACTION	33	E	121 - 196
34	X-RAY DIFFRACTION	34	E	197 - 230
35	X-RAY DIFFRACTION	35	E	231 - 327
36	X-RAY DIFFRACTION	36	F	4 - 11
37	X-RAY DIFFRACTION	37	F	12 - 38
38	X-RAY DIFFRACTION	38	F	39 - 47
39	X-RAY DIFFRACTION	39	F	48 - 81
40	X-RAY DIFFRACTION	40	F	82 - 97
41	X-RAY DIFFRACTION	41	F	98 - 120
42	X-RAY DIFFRACTION	42	F	121 - 327

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