PDB-1pqh: Serine 25 to Threonine mutation of aspartate decarboxylase

ID or keywords:

Entry

Database: PDB / ID: 1pqh

Title

Serine 25 to Threonine mutation of aspartate decarboxylase

Components

Aspartate 1-decarboxylase

Keywords

LYASE / pyruvoyl dependent decarboxylase / protein self-processing

Function / homology

Function and homology information

alanine biosynthetic process / aspartate 1-decarboxylase / aspartate 1-decarboxylase activity / pantothenate biosynthetic process / protein autoprocessing / cytosol
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.29 Å

Authors

Schmitzberger, F. / Kilkenny, M.L. / Lobley, C.M.C. / Webb, M.E. / Vinkovic, M. / Matak-Vinkovic, D. / Witty, M. / Chirgadze, D.Y. / Smith, A.G. / Abell, C. / Blundell, T.L.

Citation

Journal: Embo J. / Year: 2003
Title: Structural constraints on protein self-processing in L-aspartate-alpha-decarboxylase
Authors: Schmitzberger, F. / Kilkenny, M.L. / Lobley, C.M.C. / Webb, M.E. / Vinkovic, M. / Matak-Vinkovic, D. / Witty, M. / Chirgadze, D.Y. / Smith, A.G. / Abell, C. / Blundell, T.L.

History

Deposition	Jun 18, 2003	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 18, 2003	Provider: repository / Type: Initial release
Revision 1.1	Apr 29, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Derived calculations / Version format compliance
Revision 1.3	Apr 29, 2015	Group: Non-polymer description
Revision 1.4	Oct 27, 2021	Group: Database references / Derived calculations Category: database_2 / struct_conn ...database_2 / struct_conn / 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_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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.5	Aug 16, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	1pqh.cif.gz	121.7 KB	Display	PDBx/mmCIF format
PDB format	pdb1pqh.ent.gz	96.1 KB	Display	PDB format
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Validation report

Summary document	1pqh_validation.pdf.gz	449.6 KB	Display	wwPDB validaton report
Full document	1pqh_full_validation.pdf.gz	450.1 KB	Display
Data in XML	1pqh_validation.xml.gz	15.9 KB	Display
Data in CIF	1pqh_validation.cif.gz	23.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/pq/1pqh ftp://data.pdbj.org/pub/pdb/validation_reports/pq/1pqh	HTTPS FTP

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Related structure data

Related structure data	1ppyC 1pqeC 1pqfC 1pt0C 1pt1C 1pyqC 1pyuC 1aw8S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6oyy-1 6oyy-2 1pyu-1 6p02-1 3fnj-2 6p02-3 1pt1-1 6thb-2 6oz8-2 2c45-1 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#80 - Aug 2006 AAA+ Proteases similarity (1) #254 - Feb 2021 Cellulose Synthase similarity (1) #144 - Dec 2011 Complex I similarity (1) #167 - Nov 2013 SNARE Proteins similarity (1)

Deposited unit

A: Aspartate 1-decarboxylase

B: Aspartate 1-decarboxylase

hetero molecules

32 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Aspartate 1-decarboxylase

B: Aspartate 1-decarboxylase

hetero molecules

A: Aspartate 1-decarboxylase

B: Aspartate 1-decarboxylase

hetero molecules

defined by author&software
63.9 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	70.460, 70.460, 215.299
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	178
Space group name H-M	P6₁22

Details

The asymmetric unit contains two protomers. The biological unit is a tetramer which is created by the symmetry operation: x,x-y,1/6-z

#1: Protein	Aspartate 1-decarboxylase / Aspartate alpha-decarboxylase Mass: 15809.928 Da / Num. of mol.: 2 / Mutation: S25T Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: PAND / Plasmid: pRSETA / Production host: Escherichia coli (E. coli) / Strain (production host): C41 DE3 / References: UniProt: P0A790, aspartate 1-decarboxylase
#2: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#3: Chemical	ChemComp-MLA / MALONIC ACID / DICARBOXYLIC ACID C3 / PROPANEDIOLIC ACID / METHANEDICARBOXYLIC ACID Mass: 104.061 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₄O₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 389 / 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: 2.7 Å³/Da / Density % sol: 54 %

Crystal grow

Temperature: 292 K / Method: vapor diffusion, hanging drop / pH: 4
Details: Sodium malonate, pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K

Crystal grow

*PLUS

Temperature: 19 ℃ / Method: vapor diffusion, hanging drop

Components of the solutions

*PLUS

ID	Conc.	Common name	Crystal-ID	Sol-ID	Details	Chemical formula
1	5-9 mg/ml	protein	1	drop
2	2.4 M	sodium malonate	1	reservoir	pH4.0
3	2.4 M		1	reservoir		NaOH

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SRS / Beamline: PX14.2 / Wavelength: 0.978 Å
Detector	Type: ADSC QUANTUM 4 / Detector: CCD / Date: Nov 24, 2002 / Details: Rh coated silicon mirror
Radiation	Monochromator: slits / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.978 Å / Relative weight: 1
Reflection	Resolution: 1.29→60 Å / Num. all: 4278064 / Num. obs: 81391 / % possible obs: 99 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 2 / Redundancy: 52.5 % / B_iso Wilson estimate: 15.3 Å² / R_sym value: 0.097 / Net I/σ(I): 25.7
Reflection shell	Resolution: 1.29→1.3 Å / Mean I/σ(I) obs: 4.4 / R_sym value: 0.77 / % possible all: 97.9
Reflection	PLUS R_merge(I) obs*: 0.097
Reflection shell	PLUS Lowest resolution: 1.3 Å / % possible obs: 97.9 % / R_merge(I) obs*: 0.77

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Processing

Software

Name	Version	Classification
REFMAC	5.1.24	refinement
DENZO		data reduction
SCALEPACK		data scaling
CNS		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1AW8

1aw8

Resolution: 1.29→58.71 Å / Cor.coef. F_o:F_c: 0.976 / Cor.coef. F_o:F_c free: 0.973 / SU B: 0.562 / SU ML: 0.024 / Cross valid method: THROUGHOUT / ESU R: 0.037 / ESU R Free: 0.038 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.16637	4045	5 %	RANDOM
R_work	0.1526	-	-	-
all	0.1533	81391	-	-
obs	0.1533	76434	98.93 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 7.724 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.11 Å²	0.05 Å²	0 Å²
2-	-	0.11 Å²	0 Å²
3-	-	-	-0.16 Å²

Refine analyze

Luzzati coordinate error free: 0.024 Å

Refinement step

Cycle: LAST / Resolution: 1.29→58.71 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	1779	0	22	389	2190

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.021	1903
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	1733
X-RAY DIFFRACTION	r_angle_refined_deg	1.33	1.935	2575
X-RAY DIFFRACTION	r_angle_other_deg	0.84	3	4019
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.368	5	235
X-RAY DIFFRACTION	r_chiral_restr	0.089	0.2	290
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	2139
X-RAY DIFFRACTION	r_gen_planes_other	0.003	0.02	392
X-RAY DIFFRACTION	r_nbd_refined	0.217	0.2	344
X-RAY DIFFRACTION	r_nbd_other	0.248	0.2	2235
X-RAY DIFFRACTION	r_nbtor_other	0.112	0.2	1272
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.233	0.2	316
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.235	0.2	29
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.303	0.2	116
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.261	0.2	82
X-RAY DIFFRACTION	r_mcbond_it	0.477	1.5	1175
X-RAY DIFFRACTION	r_mcangle_it	0.822	2	1894
X-RAY DIFFRACTION	r_scbond_it	1.307	3	728
X-RAY DIFFRACTION	r_scangle_it	1.962	4.5	680

LS refinement shell

Resolution: 1.285→1.318 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.251	278
R_work	0.237	5376

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	15.3807	-19.443	13.1601	-1.3442	10.277	12.194	0.7173	-0.6432	-1.4732	0.4914	-0.306	1.427	0.9916	-0.7423	-0.4112	0.1677	-0.0661	-0.0452	0.1969	0.0029	0.2124	41.1934	28.9461	10.2571
2	2.0196	1.2845	2.2586	1.6613	2.7676	4.3972	-0.1514	-0.049	0.2114	-0.1099	0.037	0.0897	-0.2382	0.0728	0.1144	0.0708	-0.0056	-0.0232	0.0592	-0.0011	0.0746	51.2985	44.9725	23.9944
3	5.5935	-2.9804	1.9177	7.2065	2.6644	2.5188	-0.017	-0.0577	0.0369	-0.0332	-0.1055	-0.0455	-0.1792	-0.1852	0.1225	0.0534	-0.0168	-0.0198	0.1028	-0.0339	0.0689	63.1548	48.8784	37.0578
4	19.0143	-19.2671	-11.1861	14.4205	8.2975	11.9267	-0.3306	-0.6698	-0.242	0.5709	0.519	-0.3671	0.6617	0.5397	-0.1884	0.116	0.0004	-0.0631	0.132	-0.0389	0.1355	67.8106	43.5195	39.6577
5	16.0838	-1.3817	3.4875	10.2265	3.6411	12.9153	-0.0394	-0.5646	-0.7146	1.0924	0.1713	-0.9815	1.2517	1.2796	-0.1319	0.2653	0.0754	-0.0748	0.3107	-0.0071	0.286	68.8596	37.396	38.4235
6	13.9405	-9.4664	-4.8988	10.2154	4.7512	4.6869	0.0818	-0.36	0.1524	0.0207	0.0961	-0.2887	0.1338	-0.1465	-0.1779	0.0857	-0.0197	-0.0038	0.1041	-0.0312	0.0584	55.8411	42.7701	38.0349
7	8.0228	2.1805	7.9771	4.37	3.0946	11.5774	0.1765	-0.4696	-0.1011	0.1295	-0.1232	0.2338	-0.0094	-0.4455	-0.0533	0.086	-0.011	0.0074	0.1125	-0.0275	0.067	49.254	44.1155	36.86
8	8.9552	-7.0013	-0.8844	9.8505	3.4605	0.8676	-0.2074	-0.494	0.1155	0.4663	0.2352	-0.0198	0.0663	0.0592	-0.0278	0.0879	0.0111	-0.0098	0.0967	-0.0184	0.0583	50.706	36.4139	32.658
9	3.4473	4.7472	-1.538	8.6194	-2.4111	1.4199	-0.0551	0.0063	-0.0196	-0.1133	0.0558	0.1027	-0.0504	0.0105	-0.0007	0.0472	0.0036	-0.0098	0.0657	-0.0211	0.0628	59.0576	42.6692	26.1066
10	1.6612	1.625	-2.7317	8.6393	3.7884	7.5203	-0.0462	0.0477	0.0503	-0.0733	0.0869	-0.2625	-0.2553	0.382	-0.0407	0.0857	-0.0351	-0.016	0.0893	-0.0129	0.0775	66.7814	50.4983	25.1588
11	-0.3381	5.1691	-3.2827	16.1287	-9.3956	7.1236	-0.0845	-0.09	-0.096	0.0174	0.0802	-0.1142	-0.0088	-0.021	0.0043	0.0366	0.0082	-0.0074	0.1005	0.0075	0.0876	61.9626	39.6647	26.3609
12	-2.0872	-9.106	-5.7489	39.4803	31.7345	39.7326	0.2407	0.0252	0.0655	0.3839	0.1619	-1.4407	0.4597	-0.1387	-0.4026	0.1023	-0.0362	0.0264	0.1371	-0.0294	0.1768	56.144	37.7274	38.7927
13	4.9238	-0.6885	0.0814	8.1673	2.4496	5.3758	0.0054	-0.4361	0.0208	0.6236	-0.0568	0.2177	0.3451	-0.4328	0.0514	0.1225	-0.0019	0.0032	0.2057	-0.0428	0.0734	53.4074	46.1306	43.7766
14	16.0833	-14.391	-5.1617	11.5954	1.9091	4.8357	0.155	0.07	-0.2238	-0.0549	-0.0724	0.0301	0.0861	0.0371	-0.0827	0.0809	-0.0238	-0.0221	0.0883	-0.0502	0.0956	62.7218	43.4788	36.1908
15	4.3519	-1.9871	-2.634	17.7943	-5.9972	6.2059	-0.0448	-0.063	-0.1247	0.2351	0.0647	-0.2488	-0.0248	0.2328	-0.0199	0.0761	0.0178	-0.045	0.1136	-0.0487	0.0999	70.5041	39.5257	31.9518
16	4.2424	2.9793	2.9164	2.1876	2.3136	2.5024	0.0231	-0.0748	0.0661	0.0082	-0.0141	0.0271	0.0021	-0.009	-0.009	0.0853	0.0024	-0.0138	0.0689	-0.0065	0.063	56.7782	44.1534	26.7849
17	8.366	-4.553	3.9001	9.9862	3.8057	18.4292	-0.126	-0.0444	0.0894	-0.2509	-0.0431	0.5299	0.0684	-1.1223	0.1691	0.0724	-0.0091	-0.0335	0.1589	0.0073	0.1048	38.6456	38.6753	13.5728
18	29.5349	2.952	19.8034	6.4862	12.369	23.587	0.0379	-0.2258	-0.4307	-0.2722	-0.1878	0.5286	-0.333	-0.7008	0.1499	0.0984	0.0298	-0.0447	0.1425	-0.0316	0.1346	41.0433	43.6794	20.7143
19	13.6623	17.0478	13.3146	21.3698	16.4321	12.3925	-0.361	0.0921	0.3809	-0.2424	0.0028	0.5582	-0.3793	-0.0134	0.3582	0.1056	0.0271	-0.042	0.117	-0.0579	0.1288	49.5732	52.2916	30.5054
20	3.3096	2.3224	-3.9956	15.0753	2.4195	6.2808	-0.1402	-0.0407	-0.2054	0.3906	-0.0242	-0.4586	-0.0501	0.1575	0.1644	0.0703	0.0036	-0.0461	0.0729	-0.036	0.0939	56.6076	55.4929	38.8951
21	28.6075	-0.1694	11.6758	28.5497	12.6661	25.5888	-0.2697	0.0195	0.5516	-1.0567	-0.7119	1.9044	-0.9011	-1.7236	0.9815	0.1294	0.0743	-0.1059	0.2456	-0.1101	0.2744	48.6863	55.9143	35.6005
22	1.5693	0.668	0.233	4.8392	-0.7715	1.7428	-0.0962	0.1126	0.0429	-0.2183	0.039	-0.1479	-0.0701	0.0577	0.0572	0.0551	-0.0007	-0.01	0.0696	0.0077	0.0426	54.6047	36.7071	5.2633
23	24.0322	-4.1398	3.8645	3.4356	11.2663	12.4103	-0.061	0.2173	0.4787	-0.4831	0.0518	0.7373	-0.2762	0.3306	0.0091	0.1768	-0.0438	-0.0367	0.0239	0.0579	0.1908	59.4878	56.1946	7.219
24	24.8928	-15.4071	16.8543	23.4252	-9.6493	39.6543	-0.7806	-1.4711	1.4055	0.9928	0.3536	-0.0821	-1.963	-0.6671	0.427	0.2721	-0.0223	-0.0184	0.1602	-0.0584	0.2852	59.3164	59.1687	14.0963
25	30.3217	27.1232	13.9042	41.995	19.9444	22.7061	0.5311	-2.0273	1.5239	1.2404	-0.572	0.617	-0.6948	-0.6768	0.0409	0.3409	-0.0286	-0.035	0.2972	-0.036	0.3228	57.6041	56.8849	19.8235
26	3.3345	0.6045	4.8853	5.1874	-0.249	12.348	-0.1397	0.0884	0.5746	-0.0712	-0.1639	0.0395	-0.0736	0.3065	0.3036	0.1372	-0.0005	-0.0358	0.0476	0.0358	0.1709	50.8236	52.4451	8.6439
27	3.5943	2.1564	0.8543	19.8091	5.47	5.3119	-0.1148	0.1342	0.4527	0.0348	-0.1819	0.4294	-0.2485	-0.2235	0.2967	0.1177	0.0014	-0.054	0.062	0.034	0.1205	46.9328	48.931	4.2447
28	1.3111	1.5227	2.8833	3.861	0.7246	11.8982	-0.108	0.0102	0.2032	-0.0405	-0.0045	0.226	-0.4537	-0.2122	0.1125	0.0727	0.0088	-0.0284	0.0482	0.0144	0.0684	46.7416	44.0182	11.7132
29	10.62	1.318	-5.7707	-0.037	-0.7175	3.4433	-0.0665	0.0658	0.0133	-0.0808	0.0072	-0.0269	0.0392	0.0102	0.0594	0.0736	-0.015	-0.0202	0.0541	0.0113	0.0546	58.8594	43.3305	10.5918
30	7.106	0.761	-1.523	4.203	-3.2942	2.0833	-0.0688	0.0661	0.2273	-0.0535	0.032	-0.2734	-0.2163	0.1817	0.0368	0.0885	-0.0283	0.0104	0.0812	0.0028	0.0887	67.7988	45.8057	8.4646
31	24.1795	-4.208	-11.9743	0.3216	0.4345	7.6204	0.1458	-0.0568	0.3345	-0.0415	-0.0051	-0.0116	-0.227	0.0271	-0.1407	0.0744	-0.0225	-0.0281	0.0789	-0.0346	0.0759	57.228	45.3778	16.3005
32	-5.7045	-12.4626	3.5135	48.7665	-50.9928	54.2316	-0.1663	-0.2718	0.384	1.5	-0.2386	-0.2323	-1.8253	0.5813	0.4049	0.2039	-0.0335	-0.0562	0.1041	0.001	0.201	48.3745	52.0831	13.1432
33	12.2784	6.3058	-2.7552	9.9716	0.2888	4.62	-0.2657	0.56	1.1923	-0.431	0.1281	0.8285	-0.457	-0.4491	0.1376	0.244	0.0122	-0.0996	0.1231	0.0568	0.3196	47.8462	57.4163	4.5029
34	8.3845	-4.7403	13.7433	1.5597	-2.8765	23.1467	-0.1215	-0.2308	0.3945	0.3015	0.1356	0.1713	0.0652	-0.1349	-0.0141	0.1766	-0.03	-0.0188	0.0803	0.0249	0.1824	57.0911	53.9755	11.609
35	6.9296	2.7016	-1.221	7.4136	1.0203	15.1981	0.1106	-0.0938	0.3543	-0.0175	-0.0469	0.1126	-0.5342	-0.2003	-0.0637	0.162	-0.0164	-0.0043	0.0656	-0.0124	0.1008	63.072	52.6124	19.1262
36	5.9383	-0.7553	4.6115	11.4766	-2.8311	9.6857	-0.3974	-0.0589	0.5111	0.5779	0.0322	0.0673	-0.6796	0.0232	0.3652	0.1823	-0.012	-0.0118	0.0618	0.0042	0.1552	64.7527	54.6169	9.8191
37	3.0111	4.3736	-0.29	9.1928	-1.6294	0.7092	-0.1487	0.027	0.0351	-0.3266	-0.0004	-0.0498	-0.0123	0.0787	0.1492	0.0789	-0.0027	-0.0104	0.0666	0.0111	0.0455	54.5959	38.7673	7.541
38	6.8245	-0.6787	0.0933	7.2382	-3.679	10.5475	0.1209	0.2948	-0.6901	-0.3015	-0.0885	0.235	0.54	-0.0155	-0.0325	0.1064	0.0115	-0.0423	0.0766	-0.0213	0.1048	47.9359	22.2447	4.3126
39	3.899	7.2111	4.8427	20.4673	0.0233	-1.567	-0.1727	0.2431	0.0258	-0.6835	0.0309	-0.0661	-0.0269	-0.0352	0.1418	0.1128	-0.0018	-0.0133	0.1067	-0.0035	0.0723	48.2366	31.3156	-0.2758
40	13.6568	14.1083	-2.7743	31.3136	-4.2774	0.795	-0.5915	0.7962	0.0768	-1.5931	0.5967	-0.9173	-0.0235	-0.0816	-0.0052	0.2396	-0.0531	-0.011	0.1539	0.0367	0.1206	53.88	45.4915	-2.6587
41	-1.8465	12.3838	-6.8383	30.9898	-11.2021	59.0857	-0.3984	-0.06	0.722	-0.3722	0.2088	-0.9418	-1.9276	1.659	0.1897	0.2505	-0.046	-0.0321	0.1972	0.1027	0.2757	57.0215	56.3502	-1.5259
42	32.9534	8.8098	-9.8271	8.0198	-8.3548	41.5045	-0.4836	0.703	-1.444	-1.668	0.0694	-0.1954	1.2046	-0.179	0.4142	0.3093	-0.0076	-0.0457	0.1823	0.065	0.2501	52.8612	51.2966	-5.2757

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	-2 - 1	15 - 18
2	X-RAY DIFFRACTION	2	A	A	2 - 14	19 - 31
3	X-RAY DIFFRACTION	3	A	A	15 - 16	32 - 33
4	X-RAY DIFFRACTION	4	A	A	17 - 19	34 - 36
5	X-RAY DIFFRACTION	5	A	A	20 - 26	37 - 43
6	X-RAY DIFFRACTION	6	A	A	27 - 29	44 - 46
7	X-RAY DIFFRACTION	7	A	A	30 - 36	47 - 53
8	X-RAY DIFFRACTION	8	A	A	37 - 42	54 - 59
9	X-RAY DIFFRACTION	9	A	A	43 - 48	60 - 65
10	X-RAY DIFFRACTION	10	A	A	49 - 53	66 - 70
11	X-RAY DIFFRACTION	11	A	A	54 - 58	71 - 75
12	X-RAY DIFFRACTION	12	A	A	59 - 62	76 - 79
13	X-RAY DIFFRACTION	13	A	A	63 - 68	80 - 85
14	X-RAY DIFFRACTION	14	A	A	69 - 72	86 - 89
15	X-RAY DIFFRACTION	15	A	A	73 - 77	90 - 94
16	X-RAY DIFFRACTION	16	A	A	78 - 94	95 - 111
17	X-RAY DIFFRACTION	17	A	A	95 - 99	112 - 116
18	X-RAY DIFFRACTION	18	A	A	100 - 103	117 - 120
19	X-RAY DIFFRACTION	19	A	A	104 - 109	121 - 126
20	X-RAY DIFFRACTION	20	A	A	110 - 112	127 - 129
21	X-RAY DIFFRACTION	21	A	A	113 - 116	130 - 133
22	X-RAY DIFFRACTION	22	B	B	1 - 14	18 - 31
23	X-RAY DIFFRACTION	23	B	B	15 - 16	32 - 33
24	X-RAY DIFFRACTION	24	B	B	17 - 19	34 - 36
25	X-RAY DIFFRACTION	25	B	B	20 - 26	37 - 43
26	X-RAY DIFFRACTION	26	B	B	27 - 29	44 - 46
27	X-RAY DIFFRACTION	27	B	B	30 - 36	47 - 53
28	X-RAY DIFFRACTION	28	B	B	37 - 42	54 - 59
29	X-RAY DIFFRACTION	29	B	B	43 - 48	60 - 65
30	X-RAY DIFFRACTION	30	B	B	49 - 54	66 - 71
31	X-RAY DIFFRACTION	31	B	B	55 - 58	72 - 75
32	X-RAY DIFFRACTION	32	B	B	59 - 62	76 - 79
33	X-RAY DIFFRACTION	33	B	B	63 - 68	80 - 85
34	X-RAY DIFFRACTION	34	B	B	69 - 72	86 - 89
35	X-RAY DIFFRACTION	35	B	B	73 - 77	90 - 94
36	X-RAY DIFFRACTION	36	B	B	78 - 83	95 - 100
37	X-RAY DIFFRACTION	37	B	B	84 - 94	101 - 111
38	X-RAY DIFFRACTION	38	B	B	95 - 99	112 - 116
39	X-RAY DIFFRACTION	39	B	B	100 - 103	117 - 120
40	X-RAY DIFFRACTION	40	B	B	104 - 109	121 - 126
41	X-RAY DIFFRACTION	41	B	B	110 - 112	127 - 129
42	X-RAY DIFFRACTION	42	B	B	113 - 115	130 - 132

Refinement

*PLUS

R_factor R_free: 0.167 / R_factor R_work: 0.154

Solvent computation

*PLUS

Displacement parameters

*PLUS

Refine LS restraints

*PLUS

Refine-ID	Type	Dev ideal
X-RAY DIFFRACTION	r_bond_d	0.011
X-RAY DIFFRACTION	r_angle_d
X-RAY DIFFRACTION	r_angle_deg	1.45

LS refinement shell

*PLUS

R_factor R_free: 0.247 / R_factor R_work: 0.234

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