PDB-4m8d: Crystal structure of an isatin hydrolase bound to product analogu...

ID or keywords:

Entry

Database: PDB / ID: 4m8d

Title

Crystal structure of an isatin hydrolase bound to product analogue thioisatinate

Components

Putative uncharacterized protein

Keywords

HYDROLASE / Isatin hydrolysis / Thioisatinate (product analogue)

Function / homology

Function and homology information

isatin hydrolase / arylformamidase activity / hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides / L-tryptophan catabolic process to kynurenine / manganese ion binding
Similarity search - Function

Biological species

Labrenzia aggregata (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Bjerregaard-Andersen, K. / Sommer, T. / Jensen, J.K. / Jochimsen, B. / Etzerodt, M. / Morth, J.P.

Citation

Journal: J.Biol.Chem. / Year: 2014
Title: A proton wire and water channel revealed in the crystal structure of isatin hydrolase.
Authors: Bjerregaard-Andersen, K. / Sommer, T. / Jensen, J.K. / Jochimsen, B. / Etzerodt, M. / Morth, J.P.

History

Deposition	Aug 13, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 18, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jul 16, 2014	Group: Database references
Revision 1.2	Aug 20, 2014	Group: Database references
Revision 1.3	Mar 7, 2018	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.4	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_alt_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_alt_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.pdbx_ptnr2_label_alt_id / _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_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	4m8d.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb4m8d.ent.gz	1 MB	Display	PDB format
PDBx/mmJSON format	4m8d.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/m8/4m8d ftp://data.pdbj.org/pub/pdb/validation_reports/m8/4m8d	HTTPS FTP

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Related structure data

Related structure data	4j0nSC 4jb5 PDB Unreleased entry S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4j0n-d 5cif-1 4yml-1 6d33-3 4f2w-d 2fyd-2 4aql-d 6eis-4 2wt9-d 4ixp-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) 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

Related structure data

4j0nSC

4jb5
PDB Unreleased entry

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Putative uncharacterized protein

B: Putative uncharacterized protein

C: Putative uncharacterized protein

D: Putative uncharacterized protein

E: Putative uncharacterized protein

F: Putative uncharacterized protein

G: Putative uncharacterized protein

H: Putative uncharacterized protein

I: Putative uncharacterized protein

J: Putative uncharacterized protein

K: Putative uncharacterized protein

L: Putative uncharacterized protein

hetero molecules

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

1

A: Putative uncharacterized protein

B: Putative uncharacterized protein

hetero molecules

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

2

C: Putative uncharacterized protein

D: Putative uncharacterized protein

hetero molecules

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

3

E: Putative uncharacterized protein

F: Putative uncharacterized protein

hetero molecules

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

4

G: Putative uncharacterized protein

H: Putative uncharacterized protein

hetero molecules

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

5

I: Putative uncharacterized protein

J: Putative uncharacterized protein

hetero molecules

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

6

K: Putative uncharacterized protein

L: Putative uncharacterized protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	84.980, 51.820, 357.090
Angle α, β, γ (deg.)	90.00, 91.92, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Putative uncharacterized protein Mass: 28081.643 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Labrenzia aggregata (bacteria) / Strain: IAM 12614 / Gene: SIAM614_09648 / Production host: Escherichia coli (E. coli) / References: UniProt: A0NLY7
#2: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mn
#3: Chemical	ChemComp-23J / oxo(2-sulfanylphenyl)acetic acid Mass: 182.196 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₈H₆O₃S
#4: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Ca
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 3329 / 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: 2.33 Å³/Da / Density % sol: 47.25 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 16% w/V PEG3350, 0.2 M calcium acetate, 1 mM MnCl2, 1 mM thioisatin (Benzo[b]thiophene-2,3-dione), pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 1.2395 Å
Detector	Type: PSI PILATUS 6M / Detector: PIXEL / Date: Apr 30, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.2395 Å / Relative weight: 1
Reflection	Resolution: 1.9→49.506 Å / Num. obs: 471486 / % possible obs: 98 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 3.9 % / R_merge(I) obs: 0.11 / Net I/σ(I): 8.53
Reflection shell	Resolution: 1.9→2 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.53 / Mean I/σ(I) obs: 2.83 / % possible all: 96.5

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Processing

Software

Name	Version	Classification
MxCuBE		data collection
PHENIX	(phenix.phaser: 1.8.1_1168)	model building
PHENIX	(phenix.refine: 1.8.1_1168)	refinement
XDS		data reduction
XSCALE		data scaling
PHENIX	1.8.1_1168	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4J0N

4j0n

Resolution: 1.9→29.976 Å / SU ML: 0.17 / σ(F): 1.99 / Phase error: 18.72 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1923	23591	5.01 %
R_work	0.152	-	-
obs	0.154	471287	98.21 %
all	-	291160	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.9→29.976 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	23679	0	172	3329	27180

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	24675
X-RAY DIFFRACTION	f_angle_d	1.062	33462
X-RAY DIFFRACTION	f_dihedral_angle_d	12.679	8811
X-RAY DIFFRACTION	f_chiral_restr	0.046	3642
X-RAY DIFFRACTION	f_plane_restr	0.006	4424

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 (%)
1.9-1.9216	0.2656	791	0.228	14976	X-RAY DIFFRACTION	97
1.9216-1.9442	0.2577	780	0.2144	14782	X-RAY DIFFRACTION	98
1.9442-1.9679	0.2611	788	0.2083	14875	X-RAY DIFFRACTION	98
1.9679-1.9928	0.233	789	0.1976	15060	X-RAY DIFFRACTION	98
1.9928-2.019	0.2414	772	0.1931	14728	X-RAY DIFFRACTION	98
2.019-2.0467	0.2249	773	0.181	14745	X-RAY DIFFRACTION	98
2.0467-2.0759	0.2241	796	0.1792	15145	X-RAY DIFFRACTION	98
2.0759-2.1069	0.2238	771	0.1826	14620	X-RAY DIFFRACTION	98
2.1069-2.1398	0.23	788	0.181	14868	X-RAY DIFFRACTION	98
2.1398-2.1749	0.214	785	0.1665	14935	X-RAY DIFFRACTION	98
2.1749-2.2124	0.2288	778	0.1745	14758	X-RAY DIFFRACTION	98
2.2124-2.2526	0.225	787	0.1612	14949	X-RAY DIFFRACTION	97
2.2526-2.2959	0.2068	771	0.1564	14671	X-RAY DIFFRACTION	98
2.2959-2.3427	0.2036	790	0.1506	14858	X-RAY DIFFRACTION	98
2.3427-2.3936	0.2064	778	0.1537	14875	X-RAY DIFFRACTION	98
2.3936-2.4493	0.2058	791	0.1547	15032	X-RAY DIFFRACTION	99
2.4493-2.5105	0.1978	794	0.1535	14974	X-RAY DIFFRACTION	99
2.5105-2.5784	0.2131	800	0.1544	15212	X-RAY DIFFRACTION	99
2.5784-2.6542	0.2078	784	0.1561	14846	X-RAY DIFFRACTION	99
2.6542-2.7398	0.2202	801	0.1576	15170	X-RAY DIFFRACTION	99
2.7398-2.8377	0.2144	784	0.1541	14853	X-RAY DIFFRACTION	98
2.8377-2.9512	0.1978	791	0.153	14890	X-RAY DIFFRACTION	98
2.9512-3.0854	0.2062	774	0.1564	14904	X-RAY DIFFRACTION	98
3.0854-3.2479	0.2001	797	0.1499	14990	X-RAY DIFFRACTION	98
3.2479-3.4511	0.1771	792	0.1487	15023	X-RAY DIFFRACTION	99
3.4511-3.7171	0.1662	796	0.1374	15084	X-RAY DIFFRACTION	99
3.7171-4.0903	0.1591	787	0.129	14977	X-RAY DIFFRACTION	99
4.0903-4.6803	0.1304	798	0.1062	15120	X-RAY DIFFRACTION	99
4.6803-5.8893	0.1424	784	0.121	14934	X-RAY DIFFRACTION	98
5.8893-29.9797	0.1687	781	0.1469	14842	X-RAY DIFFRACTION	98

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	1.4991	0.0748	0.176	0.6313	-0.2501	0.927	0.0163	0.032	-0.0897	-0.0464	-0.0639	0.1447	0.0402	-0.1448	-0.0108	0.1483	-0.032	0.0149	0.1011	0.0022	0.1476	16.7032	5.1793	91.5542
2	1.0683	0.1698	-0.2371	0.9495	-0.1007	1.1686	-0.0145	0.0301	0.1741	-0.0891	0.0354	0.0563	-0.1374	-0.0468	-0.0155	0.1683	-0.0167	0.0222	0.0601	-0.0081	0.1648	20.9579	16.2342	91.8547
3	0.6346	0.2778	0.7776	1.6741	0.2249	1.0959	-0.1207	-0.3538	-0.2103	0.0584	-0.0842	0.2546	0.2696	-0.3573	-0.6133	0.2447	-0.0838	0.1295	0.1238	0.0592	0.2058	9.6825	-1.92	111.7995
4	1.4193	-0.3068	-0.6411	1.0507	0.1527	1.6877	0.0167	-0.1585	-0.0588	0.0501	-0.0479	0.1128	0.0193	-0.1796	0.0167	0.1341	-0.0319	0.0397	0.1154	-0.0212	0.1379	12.9527	6.5816	106.7263
5	1.5706	-0.0044	-1.8115	0.1908	-0.0113	2.1296	-0.0882	-0.8702	0.4677	0.18	-0.1938	0.1288	-0.0194	-0.0619	-0.3016	0.1751	-0.0258	0.0299	0.301	-0.1394	0.2356	19.7472	12.9861	113.5695
6	0.349	-0.4688	-0.1555	0.7463	-0.0365	0.8768	-0.028	-0.0425	-0.0644	-0.0042	-0.036	0.0739	0.0607	-0.0614	-0.0444	0.1429	-0.0306	0.0169	0.0542	-0.014	0.1475	19.5847	4.8528	95.0843
7	1.2636	0.1748	-0.1413	0.1889	0.3457	0.9976	-0.0435	0.162	-0.0298	-0.1367	0.0973	0.1513	-0.0165	0.0928	-0.1468	0.188	-0.036	0.0056	0.1054	-0.0239	0.1677	28.0888	7.8407	84.7848
8	1.1193	-0.1646	0.2725	1.0759	-0.5102	0.2758	-0.0643	-0.2107	0.4479	-0.0382	0.0925	-0.0223	-0.6858	-0.0683	0.2842	0.3001	-0.0315	0.0057	0.0634	-0.0488	0.2867	23.9346	26.9683	97.9169
9	1.3213	0.0883	-0.1864	0.7101	0.2876	1.123	-0.0761	0.251	0.0977	-0.066	0.0418	0.1161	-0.1162	-0.1287	0.0228	0.1485	-0.0268	-0.0034	0.1316	0.0162	0.1358	18.6967	11.3003	78.6502
10	1.7175	0.3873	-0.054	1.864	-0.9799	1.7357	-0.0221	0.4893	-0.1188	-0.2149	0.0216	-0.0396	0.1975	0.2708	0.0385	0.1945	-0.0507	0.0467	0.3412	-0.057	0.1459	38.4149	3.9574	64.8942
11	1.2645	-0.3762	-0.129	0.8177	-0.6974	1.185	-0.0069	0.3709	-0.184	-0.0312	0.0311	-0.0928	0.1502	0.2362	0.0662	0.1434	-0.049	0.0267	0.2083	-0.0503	0.1267	33.5797	5.0693	73.4353
12	0.8457	-0.5733	-0.1834	0.6869	-0.1781	0.9961	0.0877	0.2686	0.251	-0.0997	-0.0718	-0.1016	-0.2413	0.2318	0.0061	0.254	-0.1032	0.0326	0.2715	0.032	0.1786	36.0475	21.6238	69.0912
13	1.4293	0.3727	-0.47	0.7499	-0.5919	1.1656	-0.101	0.4695	-0.07	-0.182	0.1205	0.0365	0.0092	0.0114	-0.0091	0.2105	-0.0617	0.0073	0.2717	-0.022	0.1365	27.0547	6.6062	66.7488
14	0.2254	-0.4285	-0.3574	1.8022	-0.4422	1.9575	-0.1993	0.8722	0.4932	-0.2491	-0.027	0.1155	-0.0766	0.1969	0.1401	0.2223	-0.094	-0.0548	0.4078	0.0941	0.2119	22.3357	12.7061	62.3931
15	1.7054	0.3308	-0.2408	1.0366	0.3517	1.7208	-0.0644	0.1747	-0.0881	-0.0148	0.0661	-0.0143	0.0395	0.0638	-0.0108	0.1353	-0.0431	0.0163	0.0735	-0.0134	0.1036	26.2458	5.7527	81.1931
16	2.7441	1.1645	-0.5593	3.7819	-1.2229	1.999	0.2229	-0.0792	-0.5767	0.0668	-0.0238	0.1179	0.2216	0.093	-0.0497	0.5935	0.0141	-0.0359	0.1421	0.0188	0.2716	53.8285	12.3279	96.4799
17	1.0312	0.0595	-0.4131	0.8091	0.1778	1.1956	-0.1328	0.2549	0.1283	-0.1597	0.1909	-0.1099	-0.1105	0.1934	-0.0394	0.2907	-0.1353	-0.0335	0.2232	0.0255	0.2103	63.462	35.4765	82.2264
18	1.3199	-0.2779	-0.7734	0.7831	-0.4542	1.0101	-0.072	0.2477	0.0069	-0.0961	0.072	-0.1944	0.0504	0.2756	0.0755	0.3289	-0.183	0.0182	0.3955	-0.0098	0.216	71.5982	31.188	74.5347
19	1.0083	0.3213	-0.093	0.2628	-0.0843	0.0383	-0.269	0.6384	-0.0451	-0.3882	0.2602	-0.0232	0.0754	0.0797	0.0413	0.3632	-0.2843	-0.0161	0.4226	0.0073	0.2041	61.9122	28.0775	69.7286
20	0.025	-0.1761	0.0417	1.2044	-0.2733	0.0873	-0.1169	0.3627	0.1891	-0.3144	-0.2279	-0.3759	-0.074	0.3602	-0.5219	0.4629	-0.4108	-0.0079	0.7135	0.3446	0.1767	60.3	35.4912	65.1815
21	0.4699	0.1444	0.0962	0.9079	0.1908	1.7371	-0.2195	0.3716	-0.0325	-0.1078	0.2114	-0.0012	0.0989	0.3499	-0.0407	0.2248	-0.1483	-0.0081	0.1487	0.0147	0.184	60.5004	28.383	83.8425
22	1.2214	0.022	-0.2204	0.809	-0.0411	1.1318	-0.1274	0.126	0.1994	-0.1151	0.1527	-0.0406	-0.0917	0.0873	-0.0515	0.233	-0.084	-0.0538	0.1131	0.0215	0.1872	56.8125	36.8591	94.3048
23	0.8815	0.0979	-0.0689	1.0094	0.4152	1.4295	-0.0418	-0.0974	0.0627	0.1497	0.0321	-0.0008	0.107	0.0016	0.016	0.2354	-0.0249	-0.0535	0.0797	0.0022	0.1699	49.5732	32.7782	107.5966
24	2.5875	1.4651	1.0461	3.9121	-2.3645	4.3955	-0.0711	-0.1647	0.0064	0.2702	0.2881	0.8726	-0.075	-0.4003	-0.2539	0.2508	0.131	-0.0038	0.4313	0.0396	0.3976	-20.7234	37.7485	141.8629
25	0.9567	-0.1104	-0.0068	1.4221	0.0696	1.4392	0.0314	0.0043	0.0704	-0.0122	0.0054	-0.2034	-0.0726	0.3245	-0.0073	0.1102	0.0079	0.0011	0.2515	-0.0098	0.1934	12.2563	34.8576	147.6286
26	1.0403	0.4109	0.261	1.1267	0.2916	1.5747	0.0075	-0.2668	0.1426	0.1983	-0.0533	0.0644	-0.0914	-0.0787	-0.0312	0.1384	0.0247	0.0027	0.2345	-0.0451	0.1456	-1.6724	38.418	165.4939
27	0.829	0.1575	0.1995	1.553	0.0359	1.3059	-0.0112	-0.1623	0.082	0.2289	-0.0339	-0.0476	-0.0819	-0.1144	0.003	0.1072	0.0299	-0.0068	0.1564	-0.0128	0.1352	-2.0709	34.7444	159.6699
28	0.8139	0.1885	0.5479	1.0988	-0.2214	1.0743	0.1071	0.1256	0.0164	-0.1031	-0.1454	0.0121	0.1165	-0.2125	-0.1124	0.1509	0.0466	-0.0125	0.217	-0.0031	0.1457	-5.0567	27.523	143.4905
29	1.2828	0.161	-0.0745	0.9814	0.1394	0.0326	0.0602	-0.2477	-0.2242	0.18	-0.0148	-0.1687	0.4069	0.3936	-0.0302	0.1838	0.1112	-0.0327	0.313	0.0236	0.225	13.5398	21.6857	157.6824
30	1.1967	-0.0861	0.238	0.8946	0.1193	1.332	-0.0049	0.1104	0.0764	-0.1679	-0.0025	-0.0945	-0.0946	0.1807	0.0121	0.1138	0.0064	0.016	0.1459	-0.0035	0.1288	3.3747	34.136	138.0588
31	2.3387	-1.2581	0.0248	3.1888	-0.2615	1.5048	-0.0115	0.2177	-0.157	-0.3556	0.0146	0.1638	0.103	-0.1686	0.002	0.1913	-0.018	-0.0323	0.223	-0.0236	0.1591	-11.911	20.7224	123.2579
32	2.0631	-0.0873	0.0013	2.054	0.4269	1.604	-0.0506	0.0977	-0.0172	-0.0992	-0.0026	0.1084	0.0618	-0.1208	0.0246	0.0943	-0.0161	-0.0022	0.1174	-0.0021	0.0927	-8.9568	24.2226	131.9644
33	1.0767	-0.261	-0.2653	1.3344	0.7255	0.9355	-0.0641	0.1349	-0.1041	-0.1017	0.1482	-0.0378	0.0635	0.1787	-0.025	0.1489	0.0132	0.0209	0.1838	-0.0345	0.1396	-0.3863	22.8429	126.7448
34	0.7975	-0.5398	-0.7481	2.3458	2.1403	2.052	-0.1645	0.1779	-0.0848	-0.4983	0.2358	-0.5455	-0.1828	-0.0644	-0.0384	0.2834	-0.049	0.081	0.2057	-0.0294	0.2225	3.7305	30.5013	121.7144
35	1.0549	-0.1426	0.3741	1.1587	0.2867	1.6937	-0.029	-0.084	0.0194	-0.0224	-0.0177	0.0581	0.0309	-0.0715	0.0299	0.0931	0.027	0.0077	0.1136	0.0028	0.1126	-5.1564	30.159	139.9366
36	9.0008	-4.8257	1.0404	3.5205	0.9144	2.9988	-0.0963	-0.0561	-0.2473	-0.5732	0.1594	0.0067	-0.2814	0.4034	-0.0349	0.2794	-0.1554	0.0094	0.3019	0.0327	0.2995	15.5466	10.0808	37.8236
37	0.5392	-0.1873	-0.2571	0.9054	-0.5612	0.5532	0.0308	-0.3258	-0.0345	-0.0542	0.0502	0.2365	-0.0288	-0.7604	-0.1936	0.1807	-0.1637	0.0111	0.5744	0.033	0.2216	-17.3619	5.584	32.1605
38	1.1794	-0.0375	0.6839	0.6705	-0.5828	2.1938	-0.0095	0.1028	0.0882	-0.1222	-0.0207	0.0147	0.1618	-0.1257	0.0521	0.2126	-0.0551	0.0101	0.1773	-0.0173	0.1402	-3.7882	10.0151	14.2611
39	0.7206	-0.1035	0.4049	1.0105	-0.3657	1.0875	0.0259	0.0145	0.0307	-0.2679	-0.0753	0.1602	0.2249	-0.2417	0.0695	0.2562	-0.071	-0.0038	0.2079	-0.0285	0.1764	-3.1369	6.3225	20.0432
40	3.5124	-2.2025	-3.28	2.9459	3.7129	6.0017	-0.1228	-0.0946	0.2357	0.2471	-0.0013	-0.1313	0.0783	0.8023	0.0468	0.228	-0.0703	0.0052	0.4023	0.1146	0.2547	15.751	10.4897	28.4075
41	0.9947	-0.0861	0.3562	0.9156	-0.8201	0.8731	0.0506	-0.1217	-0.0533	-0.1419	0.1616	0.2134	0.2952	-0.467	0.0775	0.2642	-0.1734	-0.0158	0.3771	-0.0016	0.2098	-10.3933	-0.7282	37.0045
42	1.4223	0.2922	-0.1884	1.3992	-0.8096	0.7792	0.0974	-0.3082	-0.1292	0.1348	-0.0576	-0.0649	0.2975	-0.1831	0.0473	0.3077	-0.1601	0.002	0.3324	-0.0012	0.1864	1.1682	-5.5226	52.6645
43	1.1637	-0.3117	0.3303	1.5567	-0.992	0.6671	-0.2016	-0.666	-0.0771	0.6012	0.0331	0.4961	0.1757	-0.2126	-0.2833	0.3924	-0.1061	0.1343	0.5427	0.0085	0.2677	-8.8777	1.2238	57.3941
44	1.7262	-0.1848	0.6706	1.2029	-0.7088	2.2415	0.0074	0.0348	-0.0105	-0.0008	-0.0097	0.0138	0.2259	-0.2174	-0.0062	0.1875	-0.0993	0.0245	0.2245	-0.0311	0.1348	0.4515	1.6937	39.3162
45	2.0394	-0.7181	-0.2856	2.9243	0.3938	1.1808	-0.0315	-0.0423	-0.2598	-0.0511	-0.1328	0.3361	-0.0195	-0.2081	0.056	0.0947	0.0082	-0.0625	0.1599	0.0102	0.1196	40.1096	10.3967	145.4045
46	1.1378	-0.3426	0.5535	0.9911	-0.4041	1.9963	0.0176	-0.2822	-0.2237	0.0872	0.0156	-0.0236	0.1953	0.1408	-0.0215	0.1473	0.0267	-0.0148	0.1985	0.0616	0.2316	53.8077	-0.9836	156.1327
47	0.4956	-0.1338	0.0132	0.7523	0.6481	1.4631	0.0107	0.0397	-0.0661	-0.2747	-0.1474	0.2114	-0.164	-0.2486	-0.0391	0.2099	0.0525	-0.0853	0.1452	-0.0419	0.2212	41.0303	8.7725	130.8634
48	1.2904	0.11	-0.3203	0.8694	0.3894	0.799	-0.0456	-0.0424	-0.0849	-0.2135	-0.1019	0.0891	-0.2115	-0.158	0.0426	0.1582	0.0362	-0.0536	0.1201	-0.013	0.1933	43.932	11.512	136.7403
49	8.6837	1.6204	-1.7711	0.7485	0.0397	0.6835	-0.176	-0.0353	0.255	-0.202	-0.0972	0.1146	-0.2306	-0.0449	-0.1676	0.157	0.1006	-0.0705	0.293	-0.0581	0.2142	30.6928	26.3685	143.4931
50	0.7777	-0.0073	0.2186	1.1338	-0.0236	1.4976	-0.0194	-0.1202	-0.0701	-0.0454	0.0064	-0.1201	0.0615	0.2167	0.0167	0.1342	0.0132	-0.0036	0.2219	0.026	0.2038	59.2344	10.4169	149.7686
51	0.9309	-0.2245	0.0121	1.0449	0.1389	1.1918	-0.0415	-0.2747	-0.1669	0.0116	-0.0115	0.0639	0.0987	-0.1114	0.0582	0.1175	0.0045	-0.0049	0.2324	0.037	0.1915	45.5523	8.3507	158.7089
52	3.3551	0.3621	-0.7838	1.8815	-0.0896	1.6129	0.0389	-0.604	0.3051	0.2395	-0.1325	-0.0558	-0.5042	-0.0394	0.0792	0.2676	0.0447	-0.0326	0.348	-0.055	0.1874	48.1502	29.0165	172.6311
53	2.7764	0.1047	0.7562	1.9272	-0.5892	0.4207	-0.1463	-0.1477	0.2316	0.051	-0.048	0.1688	-0.3658	-0.1604	0.1325	0.1527	0.0361	-0.0341	0.2877	-0.037	0.1302	47.156	24.3757	163.9544
54	1.2357	-0.1763	0.8201	1.1643	0.2444	0.9	-0.0342	-0.3282	0.0178	0.2201	-0.0193	0.0093	-0.0774	-0.0147	0.0524	0.1997	0.0032	-0.0243	0.3342	0.0191	0.1588	52.6005	18.081	169.7641
55	0.6326	-0.5959	-0.3717	2.3234	2.1174	2.0304	-0.0518	-0.1538	-0.0726	0.6305	-0.4253	-0.1726	-0.2652	0.0408	-0.6172	0.296	-0.0697	-0.0835	0.4308	0.1973	0.2497	47.3553	10.5463	174.5848
56	1.6409	-0.3368	0.2434	0.8996	0.5464	1.5924	-0.0744	-0.2334	-0.02	-0.0541	-0.0461	0.1367	-0.1425	-0.1529	0.0904	0.1073	0.0456	-0.0224	0.2033	-0.0025	0.1187	44.9915	17.4825	155.9054
57	0.9265	0.4678	-0.3337	0.3335	-0.2927	0.2814	0.0179	-0.0248	0.3603	0.0018	-0.0962	-0.0025	-0.1262	0.051	-1.1722	0.1194	-0.4284	0.2799	0.707	0.0113	0.1771	48.3439	52.203	23.1847
58	0.5164	-0.739	-0.3451	1.287	0.0135	1.8407	0.0387	-0.4012	-0.2455	0.1241	-0.1616	-0.0306	0.3002	0.1747	0.0977	0.2082	-0.0678	0.002	0.2647	0.0173	0.1094	33.8447	26.8025	36.2619
59	0.7524	-0.3081	-0.5224	0.763	-0.5931	1.5344	0.1385	-0.0237	-0.2331	-0.0964	-0.0421	0.0371	0.6852	-0.237	-0.0016	0.3069	-0.1299	-0.0037	0.2726	-0.0087	0.2008	25.1817	21.3404	18.1639
60	0.3567	-0.0985	0.1169	0.4803	-0.2829	0.9701	0.0087	-0.1435	0.0081	0.0894	0.0099	0.0754	0.0148	-0.0955	-0.0078	0.1556	-0.0686	0.0425	0.2778	-0.0002	0.1629	28.3676	38.0244	37.0528
61	0.8585	0.3513	0.2286	4.4832	0.692	1.2628	-0.0369	-0.2334	-0.0962	0.3306	0.1499	-0.4302	0.098	0.299	-0.0969	0.209	-0.025	-0.0365	0.4265	0.0055	0.2184	47.6963	33.648	52.5263
62	0.9215	-0.4453	0.1983	4.5565	0.2058	1.8023	0.0708	-0.1316	0.0244	0.1244	-0.0224	-0.4485	0.1272	0.2568	-0.0444	0.1396	-0.0582	0.0187	0.2999	-0.0013	0.1318	43.7729	34.9975	43.5997
63	0.7375	0.2759	0.0285	1.6244	-0.7193	1.0875	0.0445	-0.2149	-0.0425	0.0747	0.0121	-0.0112	0.1775	0.0234	-0.0489	0.23	-0.0607	0.0075	0.3451	0.032	0.1435	36.6595	30.1774	48.8828
64	0.0991	-0.1175	0.1828	2.4711	-2.4321	2.4634	-0.2556	-0.198	-0.2661	0.467	0.2286	0.5044	-0.0658	-0.3513	0.0773	0.2518	-0.0154	0.0849	0.4066	0.0301	0.2241	29.3585	35.9698	53.33
65	0.4322	0.2686	0.1588	1.0084	-0.0207	1.0519	-0.0004	-0.0865	-0.0589	0.091	-0.0087	-0.0637	0.0735	0.1605	0.0071	0.1341	-0.0556	0.0221	0.2544	0.011	0.1241	37.7181	37.8698	35.0056
66	9.6812	-4.5332	-1.9704	4.7967	1.9361	2.494	0.12	-0.192	0.4259	-0.2051	0.0235	-0.5279	-0.2291	0.6203	-0.1809	0.2836	-0.1745	0.024	0.4913	-0.0189	0.2692	48.1479	52.2256	32.7748
67	0.8929	-0.5901	-0.5473	0.9747	-0.2851	1.2811	0.0998	-0.095	0.0728	-0.1227	-0.1528	0.1673	-0.0093	-0.2985	0.0205	0.1454	-0.0479	0.0238	0.2242	0.0264	0.1416	22.615	39.1309	19.2194
68	0.6503	0.0852	-0.9017	0.6166	-0.5718	1.5863	0.0582	-0.2486	-0.0024	0.139	-0.073	0.2445	0.5036	-0.5252	-0.0233	0.2508	-0.1495	0.0586	0.4204	0.0144	0.2355	16.2641	30.444	36.9994
69	1.0312	0.1558	-0.1945	0.5901	-0.0521	1.5979	0.0496	0.0233	-0.0749	0.0084	-0.0468	-0.0407	0.1773	0.0899	0.0136	0.1515	-0.0348	0.0205	0.1791	0.008	0.1348	33.549	32.8456	18.5372
70	3.2924	0.5741	0.0799	1.0006	0.237	2.129	-0.0289	0.2576	0.2471	-0.334	-0.0121	-0.1257	-0.4689	0.0884	0.0328	0.2454	0.0157	0.0581	0.2029	0.0633	0.1988	30.6728	52.5588	3.3806
71	1.0007	0.7105	0.4881	1.0307	-0.1424	1.3215	0.1304	0.0866	0.4158	-0.2024	-0.1084	-0.0969	-0.1926	0.0149	-0.0191	0.1882	-0.0267	0.0501	0.206	0.0125	0.185	31.7102	48.478	12.2937
72	2.6066	0.1515	0.5413	1.4877	0.0914	1.5222	0.1013	0.1229	0.0931	-0.1779	-0.0546	0.0016	0.0003	-0.0586	-0.0436	0.1892	-0.0197	0.0166	0.1915	0.0126	0.1389	26.3727	41.759	6.874
73	0.8845	-0.6957	-0.2368	2.2823	0.1296	1.1944	0.1219	0.1184	-0.0343	-0.2039	-0.1268	0.0932	-0.0261	0.0099	0.0139	0.1186	-0.0248	0.0275	0.1928	-0.0056	0.1361	33.283	38.3095	13.2122
74	1.882	0.8764	-0.0054	1.6996	0.2614	2.1237	0.0429	-0.1373	0.1405	-0.2259	-0.1047	0.0801	-0.212	0.0276	0.01	0.1498	-0.0725	0.0168	0.1851	0.0066	0.1224	33.3283	45.8302	24.8484

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 43 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 44 through 111 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 112 through 136 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 137 through 199 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 200 through 218 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 219 through 262 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 2 through 43 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 44 through 63 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 64 through 111 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 112 through 136 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 137 through 154 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 155 through 175 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 176 through 201 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 202 through 217 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 218 through 263 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 1 through 16 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 17 through 136 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 137 through 175 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 176 through 201 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 202 through 217 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 218 through 262 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 1 through 111 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 112 through 263 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 1 through 16 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 17 through 76 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 77 through 201 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 202 through 262 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 1 through 43 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 44 through 63 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 64 through 111 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 112 through 136 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 137 through 154 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 155 through 201 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 202 through 217 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 218 through 263 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 1 through 16 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 17 through 76 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 77 through 201 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 202 through 262 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 1 through 16 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 17 through 111 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 112 through 199 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 200 through 218 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 219 through 263 )
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 1 through 43 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 44 through 76 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 77 through 201 )
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 202 through 262 )
49	X-RAY DIFFRACTION	49	chain 'J' and (resid 1 through 16 )
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 17 through 63 )
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 64 through 111 )
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 112 through 136 )
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 137 through 154 )
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 155 through 201 )
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 202 through 218 )
56	X-RAY DIFFRACTION	56	chain 'J' and (resid 219 through 262 )
57	X-RAY DIFFRACTION	57	chain 'K' and (resid 1 through 16 )
58	X-RAY DIFFRACTION	58	chain 'K' and (resid 17 through 43 )
59	X-RAY DIFFRACTION	59	chain 'K' and (resid 44 through 63 )
60	X-RAY DIFFRACTION	60	chain 'K' and (resid 64 through 111 )
61	X-RAY DIFFRACTION	61	chain 'K' and (resid 112 through 136 )
62	X-RAY DIFFRACTION	62	chain 'K' and (resid 137 through 154 )
63	X-RAY DIFFRACTION	63	chain 'K' and (resid 155 through 201 )
64	X-RAY DIFFRACTION	64	chain 'K' and (resid 202 through 218 )
65	X-RAY DIFFRACTION	65	chain 'K' and (resid 219 through 262 )
66	X-RAY DIFFRACTION	66	chain 'L' and (resid 1 through 16 )
67	X-RAY DIFFRACTION	67	chain 'L' and (resid 17 through 43 )
68	X-RAY DIFFRACTION	68	chain 'L' and (resid 44 through 63 )
69	X-RAY DIFFRACTION	69	chain 'L' and (resid 64 through 111 )
70	X-RAY DIFFRACTION	70	chain 'L' and (resid 112 through 136 )
71	X-RAY DIFFRACTION	71	chain 'L' and (resid 137 through 154 )
72	X-RAY DIFFRACTION	72	chain 'L' and (resid 155 through 201 )
73	X-RAY DIFFRACTION	73	chain 'L' and (resid 202 through 250 )
74	X-RAY DIFFRACTION	74	chain 'L' and (resid 251 through 262 )

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