PDB-4y0e: X-ray Crystal Structure of a putative dioxygenase from Mycobacter...

ID or keywords:

Entry

Database: PDB / ID: 4y0e

Title

X-ray Crystal Structure of a putative dioxygenase from Mycobacterium abscessus

Components

Putative dioxygenase

Keywords

OXIDOREDUCTASE /

dioxygenase /

Mycobacterium abscessus /

Structural Genomics / Seattle Structural Genomics Center for Infectious Disease / SSGCID

Function / homology

Function and homology information

dioxygenase activity /

metal ion binding
Similarity search - Function

Biological species

Mycobacterium abscessus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.9 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Funding support

United States, 1items

Citation

Journal: to be published
Title: X-ray Crystal Structure of a putative dioxygenase from Mycobacterium abscessus
Authors: Fairman, J.W. / Abendroth, J. / Lorimer, D. / Edwards, T.E. / SSGCID

History

Deposition	Feb 6, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 25, 2015	Provider: repository / Type: Initial release
Revision 1.1	Sep 13, 2017	Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / pdbx_struct_oper_list Item: _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2	Dec 11, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Sep 27, 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_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4y0e.cif.gz	995.9 KB	Display	PDBx/mmCIF format
PDB format	pdb4y0e.ent.gz	825.7 KB	Display	PDB format
PDBx/mmJSON format	4y0e.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/y0/4y0e ftp://data.pdbj.org/pub/pdb/validation_reports/y0/4y0e	HTTPS FTP

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Related structure data

Related structure data	1gy9S S: Starting model for refinement
Similar structure data	3bnx-d 3qvi-d 7kaz-1 3syq-1 5hsh-d 3bny-d 2qks-1 7kav-2 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: MyabA.01188.b

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Putative dioxygenase

B: Putative dioxygenase

C: Putative dioxygenase

D: Putative dioxygenase

E: Putative dioxygenase

F: Putative dioxygenase

G: Putative dioxygenase

H: Putative dioxygenase

hetero molecules

305 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Putative dioxygenase

B: Putative dioxygenase

C: Putative dioxygenase

D: Putative dioxygenase

hetero molecules

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

2

E: Putative dioxygenase

F: Putative dioxygenase

hetero molecules

G: Putative dioxygenase

H: Putative dioxygenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	103.900, 92.980, 136.980
Angle α, β, γ (deg.)	90.000, 96.110, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A
2	1	chain B
3	1	chain C
4	1	chain D
5	1	chain E
6	1	chain F
7	1	chain G
8	1	chain H

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID	Auth seq-ID
1	1	1	chain A	A	3 - 315
2	1	1	chain B	B	3 - 315
3	1	1	chain C	C	3 - 500
4	1	1	chain D	D	1 - 315
5	1	1	chain E	E	1 - 316
6	1	1	chain F	F	3 - 312
7	1	1	chain G	G	3 - 500
8	1	1	chain H	H	3 - 315

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Putative dioxygenase / Mass: 37660.043 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium abscessus (bacteria) / Strain: ATCC 19977 / DSM 44196 / Gene: MAB_4209c / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B1MIR1

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Non-polymers , 5 types, 2004 molecules

#2: Chemical	ChemComp-FE / FE (III) ION / Iron Mass: 55.845 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Fe
#3: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL / 2-Methyl-2,4-pentanediol Mass: 118.174 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#4: Chemical	ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES / HEPES Mass: 238.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Comment: pH buffer*YM
#5: Chemical	ChemComp-MRD / (4R)-2-METHYLPENTANE-2,4-DIOL / 2-Methyl-2,4-pentanediol Mass: 118.174 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1980 / 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: 2.18 Å³/Da / Density % sol: 43.67 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: Mopheus A12: 0.06 M divalents (MgCl2, CaCl2), 0.1 M TRIS/Bicine pH 8.50, 37.5% v/v MPD + PEG 1000 + PEG 3350 PH range: 8.5

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

ALS

/ Beamline: 5.0.1 / Wavelength: 0.9774 Å

Detector

Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Feb 24, 2011

Radiation

Monochromator: Si(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9774 Å / Relative weight: 1

Reflection

Resolution: 1.9→50 Å / Num. obs: 201264 / % possible obs: 98.7 % / Observed criterion σ(I): -3 / Redundancy: 4.25 % / B_iso Wilson estimate: 18.73 Å² / R_merge F obs: 0.999 / R_merge(I) obs: 0.067 / R_rim(I) all: 0.076 / Χ²: 0.967 / Net I/σ(I): 17.18 / Num. measured all: 855962

Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)	Highest resolution (Å)	R_merge F obs	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	R_rim(I) all	% possible all
1.9-1.95		0.854	0.496	3.15	62870	14988	14644	0.565	97.7
1.95-2		0.906	0.392	3.97	61358	14635	14314	0.447	97.8
2-2.06		0.939	0.304	5.04	59997	14271	13989	0.346	98
2.06-2.12		0.95	0.266	5.75	58387	13884	13628	0.303	98.2
2.12-2.19		0.97	0.211	7.05	56309	13365	13135	0.24	98.3
2.19-2.27		0.979	0.176	8.4	54922	13027	12822	0.201	98.4
2.27-2.36		0.983	0.151	9.69	52910	12530	12362	0.172	98.7
2.36-2.45		0.988	0.129	11.19	50901	12064	11898	0.147	98.6
2.45-2.56		0.991	0.108	13.17	48724	11550	11415	0.123	98.8
2.56-2.69		0.994	0.089	15.69	46784	11090	10972	0.102	98.9
2.69-2.83		0.996	0.074	18.33	44514	10545	10451	0.085	99.1
2.83-3		0.997	0.059	22.81	41986	9974	9891	0.067	99.2
3-3.21		0.998	0.047	27.3	39326	9370	9299	0.054	99.2
3.21-3.47		0.999	0.037	33.17	36616	8766	8711	0.042	99.4
3.47-3.8		0.999	0.032	38.09	33323	8027	7986	0.036	99.5
3.8-4.25		0.999	0.027	43.08	30047	7321	7286	0.031	99.5
4.25-4.91		0.999	0.022	48.63	26084	6435	6401	0.025	99.5
4.91-6.01		1	0.024	43.74	23205	5467	5448	0.027	99.7
6.01-8.5		1	0.022	43.28	18094	4272	4261	0.025	99.7
	8.5	1	0.015	50.21	9605	2397	2351	0.018	98.1

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
PHASER		phasing
PHENIX		refinement
PDB_EXTRACT	3.15	data extraction
XSCALE		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1GY9

1gy9

Resolution: 1.9→45.401 Å / SU ML: 0.18 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 19.27 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1952	9508	4.96 %	RANDOM
R_work	0.1598	182187	-	-
obs	0.1616	191695	93.99 %	-

Solvent computation

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

Displacement parameters

B_iso max: 100.95 Å² / B_iso mean: 28.3718 Å² / B_iso min: 6.15 Å²

Refinement step

Cycle: final / Resolution: 1.9→45.401 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18680	0	192	1980	20852
B_iso mean	-	-	67.63	32.57	-
Num. residues	-	-	-	-	2414

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	19673
X-RAY DIFFRACTION	f_angle_d	1.071	26935
X-RAY DIFFRACTION	f_chiral_restr	0.047	3042
X-RAY DIFFRACTION	f_plane_restr	0.005	3487
X-RAY DIFFRACTION	f_dihedral_angle_d	12.96	7067

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	10750	X-RAY DIFFRACTION	5.437	TORSIONAL
1	2	B	10750	X-RAY DIFFRACTION	5.437	TORSIONAL
1	3	C	10750	X-RAY DIFFRACTION	5.437	TORSIONAL
1	4	D	10750	X-RAY DIFFRACTION	5.437	TORSIONAL
1	5	E	10750	X-RAY DIFFRACTION	5.437	TORSIONAL
1	6	F	10750	X-RAY DIFFRACTION	5.437	TORSIONAL
1	7	G	10750	X-RAY DIFFRACTION	5.437	TORSIONAL
1	8	H	10750	X-RAY DIFFRACTION	5.437	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.9-1.9215	0.2789	250	0.2283	5439	5689	84
1.9215-1.9442	0.2369	276	0.2152	5495	5771	85
1.9442-1.9679	0.249	292	0.2015	5626	5918	87
1.9679-1.9928	0.2394	292	0.1997	5642	5934	87
1.9928-2.019	0.2402	303	0.1861	5750	6053	89
2.019-2.0467	0.2149	315	0.182	5772	6087	90
2.0467-2.0759	0.2356	275	0.1761	5803	6078	90
2.0759-2.1069	0.2204	350	0.1766	5787	6137	91
2.1069-2.1398	0.2192	306	0.1689	5926	6232	92
2.1398-2.1749	0.1876	310	0.1563	5966	6276	92
2.1749-2.2124	0.199	299	0.1547	6026	6325	93
2.2124-2.2526	0.2012	307	0.163	5946	6253	93
2.2526-2.2959	0.2202	303	0.1607	6054	6357	94
2.2959-2.3428	0.2154	311	0.1619	6034	6345	94
2.3428-2.3937	0.1987	347	0.1517	6097	6444	95
2.3937-2.4494	0.1974	313	0.1584	6127	6440	95
2.4494-2.5107	0.2024	322	0.1539	6128	6450	95
2.5107-2.5785	0.1825	275	0.1592	6220	6495	96
2.5785-2.6544	0.2214	285	0.1638	6231	6516	96
2.6544-2.7401	0.2072	353	0.1659	6219	6572	97
2.7401-2.838	0.2136	299	0.1607	6277	6576	97
2.838-2.9516	0.1901	351	0.1629	6298	6649	98
2.9516-3.0859	0.1931	335	0.1632	6326	6661	98
3.0859-3.2486	0.2068	355	0.1679	6352	6707	98
3.2486-3.452	0.1936	347	0.1519	6385	6732	99
3.452-3.7184	0.1682	348	0.1444	6400	6748	99
3.7184-4.0924	0.1608	362	0.1376	6405	6767	99
4.0924-4.6841	0.1504	364	0.1214	6418	6782	99
4.6841-5.8994	0.18	325	0.1522	6529	6854	99
5.8994-45.4136	0.2029	338	0.1827	6509	6847	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	2.0669	0.3387	0.1116	0.6383	-0.716	1.3468	0.1194	-0.5235	-0.3818	0.2904	0.0641	0.3812	0.343	-0.4807	0.0144	0.2553	-0.1065	0.0168	0.4006	0.1568	0.3784	-57.446	-2.7776	133.8089
2	1.841	0.0436	0.4568	0.6366	-0.1026	0.9616	0.0678	-0.4639	-0.0686	0.2189	-0.015	0.126	0.0597	-0.2637	0.0031	0.1424	-0.0319	0.0127	0.2498	0.0288	0.1472	-46.8474	8.3475	131.9695
3	2.5323	-0.1254	0.6483	0.1022	-0.3806	1.2362	0.1043	-0.4397	0.0897	0.108	-0.0374	0.511	-0.0409	-0.3108	-0.0485	0.0856	-0.021	0.0046	0.235	-0.0577	0.4465	-77.3937	19.4465	113.2079
4	1.3945	0.3815	0.2904	1.4539	0.4519	1.169	0.0265	0.2072	0.0821	-0.5495	0.0414	0.3811	-0.0079	-0.0395	-0.0664	0.1687	-0.0045	-0.1189	0.1948	-0.0232	0.3238	-72.1333	14.5427	98.4768
5	1.4319	0.8317	0.4493	2.2012	-0.2691	0.4265	-0.0012	0.072	-0.0921	-0.2819	0.0443	-0.0751	0.115	0.0375	-0.0267	0.1195	0.0131	-0.0243	0.1227	-0.0235	0.1902	-56.439	17.8782	104.6429
6	0.9498	-0.2353	0.2729	3.0058	1.9182	3.0286	-0.1914	0.4081	-0.4957	-0.2295	0.133	-0.2686	0.4216	0.2672	-0.0562	0.2471	0.0086	0.0797	0.204	-0.0764	0.337	-46.8899	22.7612	96.8467
7	2.3776	0.77	0.3261	2.2821	0.1275	0.8778	-0.0648	0.072	-0.1028	-0.1256	-0.0168	0.0735	0.0052	0.0039	0.0093	0.106	0.0005	-0.0052	0.0992	0.0033	0.1293	-51.7235	28.9887	105.5105
8	1.2319	0.674	0.1381	1.5911	0.1438	0.5381	-0.02	0.0838	-0.0224	-0.1872	0.06	0.0941	-0.0219	-0.0203	-0.025	0.0899	0.0116	-0.0161	0.1258	-0.0252	0.1448	-56.9605	19.9753	104.4042
9	2.3994	0.0303	-1.0506	0.4572	0.2792	0.6825	0.0313	-0.5997	-0.1711	0.542	0.2358	-0.5875	-0.0175	0.6183	0.094	0.0853	0.0014	-0.095	0.2736	-0.0688	0.3037	2.6489	29.8609	122.7502
10	3.2546	0.2644	-2.1553	0.4434	-0.6023	3.1229	0.2381	-0.1177	0.0976	0.051	0.0252	-0.4854	-0.1228	0.5523	-0.0226	0.0773	0.0165	0.0362	0.2124	-0.0606	0.2718	6.5725	27.2933	112.7199
11	1.7023	0.0951	-0.1272	0.7338	-0.2506	2.1089	0.0955	0.1226	-0.0209	-0.2904	0.0217	-0.175	-0.0556	0.2277	-0.0907	0.1601	0.0035	0.0686	0.117	-0.0239	0.1435	-0.4603	31.1512	104.0191
12	0.6122	0.1314	-0.0985	1.0356	0.3815	0.2208	0.0343	0.1495	0.0242	-0.3149	0.0691	-0.0611	-0.048	-0.0155	-0.0801	0.1471	0.0152	0.0112	0.1193	-0.0004	0.0892	-14.3531	27.2264	109.2099
13	0.8567	0.6788	-0.296	0.6285	-0.2287	0.1737	-0.2476	0.2383	0.2749	-0.2572	0.0116	0.0084	-0.3274	-0.2478	0.0088	0.3319	-0.0123	-0.123	0.217	0.0354	0.2059	-23.5634	24.4724	103.23
14	0.879	-0.4134	0.2878	2.6962	-2.1235	2.4143	-0.1881	0.3325	0.1522	-0.3126	0.1611	0.1774	-0.0927	-0.195	-0.0098	0.2513	-0.05	-0.093	0.2715	0.0342	0.1687	-20.9718	23.7897	98.9841
15	0.6153	0.1149	-0.391	1.0632	-0.1297	0.7561	0.0124	0.0735	-0.0005	-0.1302	0.0373	0.008	-0.0074	-0.0638	-0.0395	0.0969	0.0096	-0.0129	0.0952	0.0013	0.0538	-17.0072	27.5857	112.3143
16	0.6144	0.5234	-0.6099	1.2037	-1.1868	2.3518	-0.1469	0.0432	-0.2754	-0.3705	0.0759	-0.1458	0.4046	0.0385	-0.0508	0.2577	0.0055	0.0347	0.1464	-0.0526	0.1412	-11.1036	11.6199	104.4175
17	0.57	0.9103	-0.6738	6.5432	0.0045	1.1113	-0.0237	0.118	0.1992	-0.6026	-0.0027	0.0997	-0.4936	0.0468	0.0091	0.2556	-0.0203	-0.0117	0.128	0.0095	0.1353	-19.2126	60.8668	116.6537
18	0.9105	-0.4184	1.1897	1.0542	0.2368	2.2307	-0.0335	-0.1812	0.2229	0.1226	-0.0549	0.0855	-0.1028	-0.1246	0.0737	0.1287	-0.0228	-0.0047	0.1268	-0.0577	0.1153	-19.2846	58.9638	132.8793
19	1.3866	0.0432	0.2303	0.9564	0.2644	0.2975	0.048	-0.2887	0.0342	0.1568	-0.0191	0.1154	0.096	-0.0939	-0.0155	0.1304	-0.0035	0.0007	0.1629	-0.026	0.1136	-27.2579	44.1349	129.3201
20	2.8042	-2.4002	2.2468	2.8938	-2.016	3.8441	-0.1779	-0.6091	-0.2134	0.6715	-0.1497	-0.2416	0.08	0.3559	0.0076	0.2373	-0.0763	-0.0259	0.4019	0.091	0.3497	-35.0437	37.7827	138.3646
21	0.7391	0.2476	0.49	0.9776	0.2809	0.5868	0.0611	-0.1978	-0.0014	0.1437	-0.0553	0.158	0.0893	-0.133	-0.016	0.1095	-0.0154	0.0119	0.1503	-0.0154	0.0947	-29.0272	41.889	128.0694
22	1.2512	-0.2585	0.1224	1.2749	0.6338	2.3086	0.0957	-0.4294	0.5649	-0.0185	-0.1665	0.5035	-0.3309	-0.1667	0.0315	0.1613	-0.0214	0.112	0.3118	-0.1425	0.2532	-40.0253	53.5416	133.383
23	1.7962	0.021	0.4217	2.0633	-0.1937	3.2834	0.0121	-0.0081	0.2091	-0.0336	-0.0229	0.1564	-0.3404	-0.006	0.0021	0.1598	0.0271	0.0077	0.1105	-0.0018	0.1011	-3.2022	15.5008	82.8875
24	0.954	-0.0093	1.0378	1.2609	-0.5092	1.1926	0.0167	0.2607	0.1017	-0.2407	-0.1013	-0.1187	0.1498	0.204	0.0453	0.2191	0.0445	0.0064	0.1846	0.0376	0.0917	-3.2794	8.9065	68.1799
25	0.5376	-0.7602	0.5294	1.832	-0.429	1.6602	0.1129	0.7546	0.0782	-0.8468	0.1365	0.3146	0.4423	-0.4683	-0.1727	0.3584	-0.0138	-0.0369	0.4989	0.0642	0.2221	5.1185	-2.2124	66.9215
26	1.3664	-0.0734	0.6116	0.7773	-0.5085	0.4877	0.0914	0.2433	-0.0529	-0.1959	-0.0894	-0.1663	0.1458	0.1309	0.0103	0.169	0.0372	0.0166	0.1565	-0.0079	0.1243	9.4633	-4.1914	76.0814
27	0.7711	-0.4249	0.3912	1.2565	-0.3416	0.6455	0.0971	0.2181	0.0567	-0.2289	-0.0962	-0.1966	0.096	0.1369	0.0184	0.1573	0.0256	0.0224	0.1551	0.007	0.0887	8.1306	-3.3526	76.6349
28	1.189	0.1591	0.2417	0.3538	0.3302	0.4444	0.2964	-0.0256	0.6368	0.0385	-0.4943	0.0985	-0.3922	0.147	-0.0477	0.5358	-0.0393	0.2007	0.4841	0.0467	0.4883	10.9779	15.0571	74.2676
29	4.5267	0.0478	-0.4395	1.8833	0.4589	1.8598	0.177	0.4845	0.0719	-0.3167	-0.063	0.6125	-0.063	-0.7863	0.0233	0.1773	0.0023	-0.0708	0.3552	0.0438	0.2894	-24.9512	-16.74	80.3528
30	0.4976	-0.1766	-0.5692	1.0532	-0.2947	1.6139	0.0959	-0.1128	0.0565	0.4022	0.0559	0.6709	0.0433	-0.5653	0.1334	0.1941	-0.0371	0.1689	0.2838	0.0369	0.3169	-25.6352	-17.2067	95.7036
31	0.5961	0.1368	-0.0809	0.8028	-0.364	0.3524	0.0418	-0.18	0.0025	0.3535	0.0536	0.1757	0.016	-0.0166	-0.0894	0.2397	-0.0247	0.0332	0.1689	0.0064	0.1061	-8.7723	-19.3881	94.7725
32	0.7485	0.0638	-0.4382	0.1185	-0.1531	0.3624	-0.26	-0.1512	0.3621	0.2099	0.0335	0.2446	-0.3494	0.3248	0.1673	0.4096	-0.0117	-0.1009	0.2603	-0.0372	0.2444	0.1998	-21.3311	101.6068
33	1.2385	-0.7214	-0.2809	0.6256	0.0682	0.1026	-0.1953	-0.4878	0.2887	0.5583	0.1416	0.0422	-0.2021	0.1431	-0.1089	0.5263	-0.005	-0.0678	0.3506	-0.0355	0.2005	-2.8442	-23.2798	105.5845
34	2.9149	0.2412	0.8378	1.5685	0.0198	2.5233	-0.0047	-0.1924	-0.0632	0.2143	0.0451	0.0152	0.1588	-0.0325	-0.0114	0.2087	0.0038	0.0045	0.0995	0.0175	0.0687	-3.6674	-30.4763	92.0893
35	2.7861	-2.6847	-0.2193	3.76	-0.2759	0.7129	-0.1338	-0.2508	0.1775	0.1582	0.1702	-0.3096	-0.0275	0.0519	0.0674	0.1588	0.0023	-0.0267	0.1274	-0.0357	0.0873	6.069	-24.8474	88.4321
36	1.2255	0.5449	-0.3844	1.7229	0.0167	0.6869	0.1554	-0.1479	0.0443	0.379	-0.0767	0.1807	-0.0707	-0.0039	-0.0473	0.2083	-0.0206	0.0364	0.1451	0.0041	0.0977	-11.6375	-11.3792	93.5234
37	0.1402	-0.0311	-0.149	0.103	0.6393	4.3454	-0.1403	-0.1295	-0.284	0.4731	0.1183	0.1371	0.4883	0.2019	-0.0653	0.3506	-0.0205	-0.0062	0.1864	0.0623	0.1577	-8.1878	-37.6523	97.1959
38	1.6894	-0.6965	-1.6905	2.378	-0.7173	2.6507	-0.2334	0.0659	-0.0794	0.0862	0.0788	0.4952	0.5506	-0.3905	-0.0808	0.3959	-0.0966	0.0299	0.2664	0.057	0.159	-17.3018	-31.7187	102.7469
39	0.8548	0.0805	0.0481	0.2673	0.481	0.8021	0.6024	0.435	-0.58	-0.3334	-0.208	-0.5025	0.876	0.652	0.4117	0.4902	0.4192	0.0548	0.4619	-0.1721	0.3267	-66.8011	-53.544	74.1773
40	0.8906	-0.1042	0.7756	1.1594	0.4873	0.9184	0.1753	0.5171	-0.0439	-0.3872	-0.034	-0.2954	0.0321	0.3507	-0.0741	0.2832	0.0815	0.0727	0.2995	0.0035	0.2126	-75.1475	-38.3996	74.6118
41	1.4168	-0.0177	0.2229	1.2456	0.5732	1.6397	0.1951	0.4856	0.3108	-0.5938	-0.2378	-0.3392	-0.1158	0.5001	-0.0483	0.3429	0.079	0.0778	0.4022	0.118	0.2834	-80.5787	-30.6955	65.7385
42	1.2014	-0.1797	0.457	0.8697	-0.0117	0.9648	0.2438	0.4069	-0.0286	-0.3214	-0.1543	-0.1833	0.2196	0.29	-0.0609	0.2763	0.0979	0.0307	0.2527	-0.01	0.1299	-78.779	-39.3553	73.8824
43	0.9122	-0.3004	0.5692	1.5781	-0.1787	1.727	0.0105	-0.0275	0.1328	0.2887	-0.1459	-0.6985	-0.1909	0.399	-0.025	0.1814	-0.0498	-0.0869	0.2186	0.0766	0.4569	-53.3684	-30.1777	103.5994
44	0.6137	-0.1458	-0.2317	0.2944	0.0432	0.1153	0.1071	-0.3228	-0.394	0.5276	0.0634	-0.2088	0.8712	-0.0628	-0.047	0.5441	-0.046	-0.0893	0.2198	0.0782	0.2987	-72.519	-31.61	109.1445
45	1.1265	-0.4804	0.3393	2.3637	-0.0013	0.5347	0.0976	0.0801	0.1139	-0.0056	-0.1442	-0.2831	0.0205	0.0524	0.0665	0.0931	-0.0123	-0.0063	0.1148	0.0321	0.1788	-69.2873	-26.1964	95.5313
46	1.2186	0.3375	0.4048	4.6508	-0.3559	0.7014	-0.0078	-0.2646	-0.3979	0.429	-0.0707	0.2682	0.4709	-0.279	0.0002	0.3619	-0.1029	0.0654	0.2593	0.0363	0.352	-81.0683	-28.1841	107.9305
47	0.9025	-0.6233	0.2795	1.7745	-0.1549	0.2882	0.0531	-0.0345	-0.0263	0.0531	-0.0443	-0.1091	0.0127	-0.0142	-0.0087	0.1231	-0.0167	-0.008	0.1174	0.0349	0.1558	-72.2517	-28.1284	98.2037
48	1.2523	0.9938	-0.2142	3.5007	-1.2428	2.5248	-0.0535	-0.156	0.1239	0.447	-0.1438	-0.5064	-0.086	0.1497	0.1752	0.2434	-0.0279	-0.0561	0.1736	-0.0142	0.2336	-68.5011	-15.3758	110.8031

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 115 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 116 through 315 )	A
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 3 through 30 )	B
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 31 through 85 )	B
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 86 through 153 )	B
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 154 through 199 )	B
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 200 through 221 )	B
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 222 through 315 )	B
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 3 through 30 )	C
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 31 through 53 )	C
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 54 through 85 )	C
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 86 through 153 )	C
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 154 through 174 )	C
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 175 through 199 )	C
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 200 through 280 )	C
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 281 through 312 )	C
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 1 through 30 )	D
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 31 through 85 )	D
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 86 through 153 )	D
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 154 through 185 )	D
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 186 through 280 )	D
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 281 through 315 )	D
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 1 through 53 )	E
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 54 through 85 )	E
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 86 through 115 )	E
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 116 through 199 )	E
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 200 through 302 )	E
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 303 through 316 )	E
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 3 through 30 )	F
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 31 through 85 )	F
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 86 through 153 )	F
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 154 through 174 )	F
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 175 through 199 )	F
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 200 through 221 )	F
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 222 through 237 )	F
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 238 through 280 )	F
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 281 through 297 )	F
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 298 through 312 )	F
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 3 through 85 )	G
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 86 through 153 )	G
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 154 through 199 )	G
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 200 through 316 )	G
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 3 through 85 )	H
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 86 through 115 )	H
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 116 through 153 )	H
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 154 through 199 )	H
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 200 through 280 )	H
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 281 through 315 )	H

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