PDB-5jyd: Crystal Structure of a Putative Short Chain Dehydrogenase from Bu...

ID or keywords:

Entry

Database: PDB / ID: 5jyd

Title

Crystal Structure of a Putative Short Chain Dehydrogenase from Burkholderia cenocepacia

Components

Short chain dehydrogenase

Keywords

OXIDOREDUCTASE / SSGCID / Putative short-chain dehydrogenase / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

oxidoreductase activity / nucleotide binding / metal ion binding
Similarity search - Function

Biological species

Burkholderia cenocepacia (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.65 Å

Authors

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

Citation

Journal: to be published
Title: TBD
Authors: SSGCID / Yano, J.Y. / Lorimer, D. / Edwards, T.E.

History

Deposition	May 13, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 8, 2016	Provider: repository / Type: Initial release
Revision 1.1	Mar 6, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_prerelease_seq / pdbx_struct_conn_angle / pdbx_struct_oper_list / struct_conn / struct_conn_type 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_asym_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_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_asym_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _pdbx_struct_oper_list.symmetry_operation / _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_conn_type.id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5jyd.cif.gz	913.3 KB	Display	PDBx/mmCIF format
PDB format	pdb5jyd.ent.gz	753.5 KB	Display	PDB format
PDBx/mmJSON format	5jyd.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/jy/5jyd ftp://data.pdbj.org/pub/pdb/validation_reports/jy/5jyd	HTTPS FTP

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Related structure data

Similar structure data	3r3s-d 5u8p-1 2pox-d 3ijr-2 3i3o-1 6u5i-1 1zs6-1 2iov-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: SSGCID-BuceA.00010.v

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#220 - Apr 2018 Dehalogenases similarity (2) #90 - Jun 2007 Fatty Acid Synthase similarity (3) #111 - Mar 2009 Hydrogenase similarity (2) #77 - May 2006 Glucose Oxidase similarity (3) #188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (2) #216 - Dec 2017 Biodegradable Plastic similarity (2)

Deposited unit

A: Short chain dehydrogenase

B: Short chain dehydrogenase

C: Short chain dehydrogenase

D: Short chain dehydrogenase

E: Short chain dehydrogenase

F: Short chain dehydrogenase

G: Short chain dehydrogenase

H: Short chain dehydrogenase

hetero molecules

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

1

A: Short chain dehydrogenase

B: Short chain dehydrogenase

C: Short chain dehydrogenase

D: Short chain dehydrogenase

hetero molecules

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

2

E: Short chain dehydrogenase

F: Short chain dehydrogenase

G: Short chain dehydrogenase

H: Short chain dehydrogenase

hetero molecules

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

Unit cell

Length a, b, c (Å)	86.800, 107.820, 117.690
Angle α, β, γ (deg.)	90.000, 97.630, 90.000
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Short chain dehydrogenase Mass: 32615.799 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656 / NCTC 13227 / J2315 / CF5610) (bacteria) Strain: ATCC BAA-245 / DSM 16553 / LMG 16656 / NCTC 13227 / J2315 / CF5610 Gene: BCAL1205 / Plasmid: BuceA.00010.v.B2 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B4EEE3

#1: Protein

Short chain dehydrogenase

Mass: 32615.799 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656 / NCTC 13227 / J2315 / CF5610) (bacteria)
Strain: ATCC BAA-245 / DSM 16553 / LMG 16656 / NCTC 13227 / J2315 / CF5610
Gene: BCAL1205 / Plasmid: BuceA.00010.v.B2 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B4EEE3

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Non-polymers , 6 types, 2288 molecules

#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE Mass: 663.425 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	... ChemComp-IOD / IODIDE ION Mass: 126.904 Da / Num. of mol.: 54 / Source method: obtained synthetically / Formula: I
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#6: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₆O₂
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2209 / 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: 2.09 Å³/Da / Density % sol: 41.2 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 7 Details: BuceA.00010.v.B2.PS01749 at 26.4 mg/ml in 20 mM Hepes pH 7.0, 0.3M NaCl, 5% Glycerol, 1 mM TCEP mixed 1:1 with MCSG1E(E07): 20% PEG-3350,0.2 M Ammonium Iodide.MCSG1E: batch of MCSG1 screens ...Details: BuceA.00010.v.B2.PS01749 at 26.4 mg/ml in 20 mM Hepes pH 7.0, 0.3M NaCl, 5% Glycerol, 1 mM TCEP mixed 1:1 with MCSG1E(E07): 20% PEG-3350,0.2 M Ammonium Iodide.MCSG1E: batch of MCSG1 screens delivered from production core was missing 2 wells. Cryoprotected with 15%EG

Crystal

Density Matthews: 2.09 Å³/Da / Density % sol: 41.2 %

Crystal grow

Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 7
Details: BuceA.00010.v.B2.PS01749 at 26.4 mg/ml in 20 mM Hepes pH 7.0, 0.3M NaCl, 5% Glycerol, 1 mM TCEP mixed 1:1 with MCSG1E(E07): 20% PEG-3350,0.2 M Ammonium Iodide.MCSG1E: batch of MCSG1 screens ...

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-G / Wavelength: 0.97856 Å

Detector

Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Aug 14, 2013 / Details: Beryllium Lenses

Radiation

Monochromator: DIAMOND(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97856 Å / Relative weight: 1

Reflection

Resolution: 1.65→50 Å / Num. obs: 255624 / % possible obs: 99.3 % / Observed criterion σ(I): -3 / Redundancy: 3.15 % / B_iso Wilson estimate: 13.93 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.063 / Net I/σ(I): 11.74

Reflection shell

Resolution (Å)	Highest resolution (Å)	R_merge(I) obs	Mean I/σ(I) obs	Diffraction-ID	% possible all
1.65-1.69		0.469	2.38	1	99.8
1.69-1.74		0.365	3.03	1	99.7
1.74-1.79		0.298	3.68	1	99.8
1.79-1.84		0.243	4.5	1	99.7
1.84-1.91		0.205	5.26	1	99.7
1.91-1.97		0.161	6.73	1	99.8
1.97-2.05		0.134	7.99	1	99.7
2.05-2.13		0.109	9.62	1	99.6
2.13-2.22		0.091	11.4	1	99.6
2.22-2.33		0.079	13.01	1	99.5
2.33-2.46		0.067	14.95	1	99.5
2.46-2.61		0.061	16.48	1	99.3
2.61-2.79		0.054	18.46	1	99.1
2.79-3.01		0.046	20.63	1	98.9
3.01-3.3		0.04	22.95	1	98.9
3.3-3.69		0.036	25.18	1	98.6
3.69-4.26		0.032	26.98	1	98.4
4.26-5.22		0.029	28.43	1	97.8
5.22-7.38		0.032	27.89	1	97.1
	7.38	0.027	29.42	1	94.3

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHASER		phasing
PHENIX		refinement
PDB_EXTRACT	3.2	data extraction
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.65→48.937 Å / SU ML: 0.15 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 16.99

	R_factor	Num. reflection	% reflection
R_free	0.1741	14699	6.04 %
R_work	0.1405	-	-
obs	0.1425	243259	94.51 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso max: 73.39 Å² / B_iso mean: 21.3645 Å² / B_iso min: 5.63 Å²

Refinement step

Cycle: final / Resolution: 1.65→48.937 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17082	0	438	2209	19729
B_iso mean	-	-	20.29	30.52	-
Num. residues	-	-	-	-	2330

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	18094
X-RAY DIFFRACTION	f_angle_d	1.022	24842
X-RAY DIFFRACTION	f_chiral_restr	0.057	2785
X-RAY DIFFRACTION	f_plane_restr	0.007	3467
X-RAY DIFFRACTION	f_dihedral_angle_d	11.91	10945

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 (%)
1.65-1.6688	0.2685	426	0.2358	6907	7333	86
1.6688-1.6884	0.2696	477	0.234	6862	7339	86
1.6884-1.709	0.2475	494	0.2102	6924	7418	87
1.709-1.7306	0.2391	496	0.2015	7058	7554	88
1.7306-1.7534	0.2371	447	0.1978	7100	7547	89
1.7534-1.7774	0.231	454	0.187	7188	7642	89
1.7774-1.8028	0.2294	454	0.1816	7357	7811	91
1.8028-1.8297	0.2093	473	0.1713	7301	7774	91
1.8297-1.8583	0.2079	481	0.1731	7396	7877	92
1.8583-1.8888	0.2171	449	0.1679	7437	7886	92
1.8888-1.9214	0.2063	455	0.1642	7574	8029	94
1.9214-1.9563	0.2119	489	0.1515	7580	8069	95
1.9563-1.9939	0.1828	495	0.1474	7626	8121	95
1.9939-2.0346	0.201	514	0.1517	7714	8228	96
2.0346-2.0789	0.1986	491	0.1472	7741	8232	96
2.0789-2.1272	0.1797	497	0.1398	7847	8344	97
2.1272-2.1804	0.1565	510	0.1308	7780	8290	97
2.1804-2.2394	0.1715	524	0.1296	7825	8349	98
2.2394-2.3053	0.166	512	0.1241	7880	8392	98
2.3053-2.3797	0.1511	503	0.1212	7901	8404	98
2.3797-2.4647	0.156	492	0.1216	7933	8425	98
2.4647-2.5634	0.1576	491	0.1204	7944	8435	98
2.5634-2.6801	0.1684	481	0.123	7975	8456	99
2.6801-2.8213	0.1657	508	0.1245	7965	8473	98
2.8213-2.9981	0.1587	520	0.1301	7962	8482	98
2.9981-3.2295	0.1664	491	0.1342	7965	8456	99
3.2295-3.5544	0.165	533	0.1345	7966	8499	98
3.5544-4.0686	0.1446	506	0.1259	7971	8477	98
4.0686-5.1251	0.1302	517	0.1103	7979	8496	98
5.1251-48.958	0.1777	519	0.1585	7902	8421	96

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	1.3594	-0.4777	-0.2358	1.9576	-0.0377	1.1609	-0.0017	-0.0159	-0.236	-0.0253	0.011	0.0868	0.196	-0.1075	-0.0073	0.0966	-0.0323	0.0012	0.1049	0.0137	0.1481	-8.9617	-8.9799	3.5869
2	1.9088	0.5348	-1.5642	1.3814	-1.0453	2.7462	-0.0059	0.1913	0.0568	-0.1006	0.0553	0.1337	0.032	-0.1971	-0.059	0.0738	0.0041	-0.0372	0.127	0.0095	0.1401	-15.7684	3.8578	-3.55
3	1.4262	-0.0143	-0.5207	0.3734	-0.0081	1.4209	-0.0154	0.1364	0.0425	-0.0313	0.0182	0.0492	0.0438	-0.1119	-0.0038	0.0974	-0.0211	-0.0157	0.0567	0.009	0.0931	1.1064	3.1473	-7.7138
4	1.3472	0.2322	-0.0073	1.2632	1.0093	2.9802	0.0343	-0.0509	0.1451	0.0728	-0.048	0.0824	-0.1066	-0.0665	0.0213	0.0829	-0.0106	0.0017	0.0401	0.0031	0.0895	7.051	8.1009	-2.0757
5	1.4122	0.2434	-0.0393	0.6486	-0.2013	1.2411	0.0129	0.0088	-0.1863	-0.0391	-0.0041	0.0284	0.1428	-0.033	-0.0115	0.0902	0.0015	-0.0067	0.0677	0.0119	0.1041	2.5506	-6.5215	3.6181
6	2.9978	-0.332	3.2038	1.5597	-0.1847	3.7023	-0.2473	-0.4656	0.4689	0.1266	0.0568	-0.0374	-0.4501	-0.1818	0.1742	0.3201	-0.0023	0.0291	0.2563	-0.1407	0.2603	8.0214	19.2536	22.1161
7	1.7936	0.2023	0.2879	0.8676	-0.3062	1.1484	-0.0401	-0.444	0.1069	0.1875	0.0406	0.0343	-0.0707	-0.0659	-0.0036	0.2095	0.0085	0.0236	0.2981	-0.0215	0.0866	8.7095	1.9959	30.6111
8	2.3482	0.3873	0.0492	0.6647	0.5417	0.7636	0.1499	-0.5075	-0.0549	0.3624	-0.0325	-0.0552	-0.0382	0.013	-0.111	0.3239	0.01	-0.0045	0.4697	-0.0114	0.111	11.1786	1.2947	39.3581
9	1.8315	-0.0069	-1.6742	0.7174	0.4217	1.8437	-0.0649	-0.4964	-0.2325	0.2528	0.0416	-0.0437	0.1356	0.0176	0.0407	0.2791	-0.0097	-0.0225	0.3717	0.0993	0.1426	16.8789	-11.4372	34.8709
10	1.8716	0.4834	-0.7405	1.279	-0.7381	1.1241	0.0033	-0.3303	-0.0735	0.1447	-0.0096	-0.0793	-0.0053	0.0172	0.0051	0.1487	0.0001	-0.0264	0.1504	0.0051	0.0672	23.2764	-4.2355	21.5814
11	2.8634	1.0849	1.2501	1.9239	1.7314	1.637	0.0837	-0.2065	-0.1741	0.2289	-0.105	0.0454	0.0916	-0.0756	0.0319	0.1167	0.0037	-0.0033	0.0969	0.0407	0.0736	20.2434	-8.7636	14.0205
12	1.5996	0.1971	0.5508	1.69	0.9637	1.7867	-0.0132	-0.2408	0.1607	0.0791	0.0111	-0.0398	-0.1915	0.0266	0.0136	0.1356	0.0021	0.0071	0.1351	-0.0104	0.074	12.3623	5.3212	17.7672
13	0.832	0.0593	0.1363	1.5514	0.4953	0.7649	-0.0098	0.1366	0.2039	-0.0466	0.0164	-0.0959	-0.0741	0.045	-0.0084	0.1212	-0.0251	0.0137	0.0825	0.0358	0.1234	32.5282	16.76	-17.1866
14	2.7712	-0.9747	0.0432	1.1143	0.0884	0.4965	0.0635	0.4303	0.2618	-0.2013	-0.015	-0.0864	-0.2461	-0.0109	-0.0068	0.214	-0.0279	0.0127	0.1939	0.0807	0.1425	29.8937	19.7932	-28.3597
15	1.8213	0.3481	0.0162	0.7227	0.1377	1.0976	0.01	0.4219	0.0423	-0.1424	0.0034	-0.0008	-0.0548	-0.0899	-0.0242	0.1798	-0.0196	-0.0057	0.181	0.0303	0.0922	20.463	9.169	-31.1397
16	1.5271	-0.0881	-0.5281	0.607	0.0999	1.1521	0.0189	0.185	0.1748	-0.0408	0.0192	0.0646	-0.0738	-0.0909	-0.0364	0.1137	-0.0137	-0.0169	0.0731	0.0322	0.092	12.6506	10.4972	-17.5468
17	1.9042	-0.6778	-1.0331	1.3211	0.6645	1.7475	-0.0295	-0.0213	0.1028	0.0187	0.0552	-0.0137	0.0286	0.0922	-0.0225	0.0992	-0.0062	-0.0118	0.0383	0.0128	0.0728	20.3249	6.2595	-10.8889
18	3.1729	-1.8833	-0.6168	5.1964	0.8024	0.9351	0.0003	0.1249	-0.0652	-0.1432	0.0013	-0.0474	0.0073	0.022	-0.0025	0.0931	-0.0128	-0.0075	0.0543	0.0065	0.0399	15.8606	0.339	-12.3851
19	0.8556	-0.1039	-0.0376	1.052	-0.0606	0.7314	-0.0124	0.0213	0.1276	0.0701	0.018	-0.0178	-0.0524	-0.0003	-0.0034	0.1038	-0.016	-0.0047	0.0458	0.001	0.0979	27.7799	10.8742	-8.3665
20	2.1201	-1.1448	1.9953	5.2144	-2.1613	3.02	0.1146	0.1884	-0.1699	-0.505	-0.0988	0.0104	0.4623	0.0744	0.001	0.2018	0.0321	0.0066	0.1025	-0.0614	0.2269	31.9096	-21.2193	-14.009
21	0.4202	-0.4163	0.5653	4.7908	-1.3361	1.6787	-0.0078	0.0376	-0.2311	-0.2669	-0.0316	-0.2217	0.3595	0.1193	0.0751	0.1393	0.0179	-0.0043	0.074	-0.0053	0.243	42.2605	-22.7738	-3.9802
22	0.3233	-0.1483	0.0531	1.4074	-0.7633	1.3684	-0.0225	0.0368	-0.1409	-0.0444	0.0209	-0.2411	0.0938	0.0709	0.0079	0.1025	0.0066	0.0001	0.0659	-0.0015	0.2118	49.227	-8.828	-3.7769
23	1.5998	0.1441	-0.2649	0.3942	-0.013	0.5644	-0.0042	-0.23	-0.2032	0.0768	-0.0403	-0.1752	0.0462	0.0428	0.0493	0.1256	0.0063	-0.045	0.0875	0.0343	0.161	42.3549	-8.5206	11.6174
24	2.5417	1.7232	-1.3531	3.5277	-1.555	1.0893	0.0021	-0.1054	-0.1042	0.0611	-0.031	-0.1403	-0.0354	0.0114	0.0353	0.0938	0.0138	-0.0399	0.059	0.0073	0.076	32.0381	-2.131	6.733
25	0.1624	-0.2347	-0.0149	1.186	0.081	0.8033	-0.0031	-0.0001	-0.1549	-0.064	0.0129	0.0059	0.0886	-0.0103	-0.001	0.1012	0.0053	-0.0125	0.0543	-0.0056	0.1602	32.4044	-9.0402	-4.256
26	1.9639	-0.1209	2.3802	2.455	0.0641	4.1108	0.1058	0.2576	-0.569	-0.0773	0.0133	-0.0661	0.5553	0.2487	-0.0899	0.2592	0.0263	0.0306	0.2056	-0.0819	0.3639	5.0177	-26.2314	-59.4455
27	0.7241	0.1484	0.786	4.8528	-0.9072	2.0556	-0.0732	0.0631	-0.5285	0.022	-0.0703	-0.4658	0.7431	0.6324	0.1656	0.2008	0.0697	-0.0061	0.2153	-0.0483	0.3264	13.632	-20.3629	-54.2653
28	0.8288	-0.0104	-0.1933	2.8198	-0.4194	2.3881	-0.0326	0.2397	-0.0848	-0.145	0.0476	-0.115	0.0008	0.2465	-0.0045	0.0685	-0.0158	0.0039	0.1829	-0.0342	0.0941	13.5569	-4.897	-60.6236
29	1.0963	-0.3208	-0.9181	1.5774	0.9967	2.8504	-0.0116	-0.0857	-0.096	0.1062	0.0725	-0.1589	-0.0034	0.373	-0.0703	0.0922	-0.008	-0.0358	0.2012	-0.0126	0.1139	18.0058	-2.788	-49.4081
30	2.1362	0.9724	-0.8533	1.3342	-0.4512	2.4234	-0.014	-0.0997	-0.0703	0.0356	-0.0434	-0.0046	0.106	0.0563	0.0557	0.0913	0.0176	-0.0174	0.0845	-0.0163	0.0687	1.1363	-4.6365	-45.8708
31	1.491	-1.2188	-0.0683	4.9523	-4.0243	6.1678	0.043	0.0446	0.109	0.0043	-0.1043	-0.0964	-0.1225	0.0094	0.0627	0.0755	-0.012	-0.0144	0.0901	-0.027	0.0652	-4.8356	1.1425	-50.2112
32	1.7886	-0.3524	0.2778	1.8555	0.048	1.5801	-0.0167	0.0894	-0.2936	0.036	0.0294	-0.0034	0.2248	-0.0231	-0.0148	0.1111	-0.0181	-0.0015	0.1123	-0.0348	0.112	-0.1367	-12.3298	-58.3668
33	0.0784	-0.0577	-0.3608	1.2218	0.4746	1.6884	-0.1026	0.4717	0.3926	-0.252	0.0852	0.1647	-0.4148	-0.2205	0.0029	0.356	-0.0238	-0.041	0.4835	0.2165	0.3276	-9.7524	13.7892	-78.573
34	0.7708	0.2207	0.1594	0.3405	0.0827	1.0011	-0.1396	0.4431	0.0352	-0.1584	0.2026	0.0549	-0.024	-0.2398	-0.036	0.2396	-0.1183	-0.0015	0.5206	0.0144	0.1115	-4.9141	-2.2141	-85.8005
35	0.1027	-0.0098	-0.0889	0.0431	0.0536	0.1898	-0.0143	0.0561	-0.0296	-0.0682	0.0446	0.0316	0.0785	-0.1573	0.0718	0.373	-0.2615	0.0013	0.6936	-0.0956	0.0956	-14.3313	-11.1169	-90.1017
36	0.6425	0.5124	-0.2323	0.4712	0.0465	0.9016	-0.1105	0.486	0.0985	-0.2329	0.2084	0.1456	-0.0205	-0.3367	0.0616	0.1938	-0.119	-0.0376	0.4974	-0.0058	0.1372	-20.7559	-6.849	-75.8847
37	3.1805	-0.9453	1.3779	3.2618	-1.1319	2.0863	-0.0855	0.412	-0.1229	-0.2313	0.0739	-0.0087	0.1462	-0.2096	0.0086	0.1479	-0.0812	0.0022	0.2882	-0.0496	0.1098	-17.807	-12.5703	-69.2155
38	1.3337	0.8069	0.2649	0.5312	0.3477	1.8753	-0.1212	0.4011	0.2742	-0.1656	0.1155	0.1222	-0.2166	-0.2399	0.0309	0.1509	-0.0162	-0.0123	0.2497	0.0453	0.1271	-9.9431	1.7307	-70.2465
39	0.425	-0.9387	0.6688	2.707	-0.2322	3.497	-0.2058	0.1089	0.4354	-0.1992	0.0597	0.4487	-0.4597	-0.2898	0.1169	0.378	0.1227	0.0314	0.2328	0.1067	0.5481	-33.7736	15.4467	-45.1143
40	2.9681	0.9009	0.1523	1.9322	-0.5072	1.517	0.0533	-0.0847	0.4718	0.1338	-0.0073	0.2733	-0.2203	-0.2647	-0.0468	0.1967	0.0341	0.0705	0.2037	-0.0342	0.1921	-29.531	5.4705	-31.402
41	3.4833	-0.0514	0.9648	0.8457	0.248	1.3007	0.0632	-0.3567	0.1197	0.1322	-0.0185	0.0852	-0.1202	-0.11	-0.0495	0.189	-0.0107	0.0452	0.2094	-0.0258	0.1275	-24.1196	-0.029	-23.7919
42	1.9156	0.471	-1.1282	0.6845	-1.0874	2.1386	0.0427	-0.1984	0.0858	0.1438	-0.033	0.0893	-0.0865	-0.0166	-0.0074	0.1443	-0.0006	-0.0051	0.1413	-0.0465	0.0876	-10.693	0.0327	-34.3209
43	4.3494	4.194	-2.9215	6.8924	-2.9466	3.3881	0.0416	0.0204	0.0667	0.0502	-0.0259	0.2508	0.0983	-0.2316	-0.0325	0.0971	-0.0019	-0.0163	0.1296	-0.0447	0.0978	-18.1497	-2.5269	-41.9139
44	2.313	0.1742	-0.1481	1.7549	0.2941	1.7238	-0.0186	0.0817	0.201	-0.0113	0.0428	0.1966	-0.1481	-0.2411	-0.0241	0.1299	-0.0002	0.0018	0.163	-0.0068	0.0955	-22.6356	-0.4844	-43.0355
45	0.7325	0.1342	0.1591	0.1093	0.2282	0.5749	-0.0575	0.1262	-0.2369	0.0753	0.0107	0.1456	0.3338	-0.4885	-0.0296	0.1582	-0.2315	-0.0024	0.5983	-0.0804	0.2604	-41.4415	-17.4424	-58.3566
46	4.6451	-2.0406	-1.6177	2.678	1.252	1.7186	-0.0913	0.0518	0.022	-0.0232	0.0464	0.0773	0.0926	-0.3593	0.0422	0.1473	-0.0689	-0.021	0.3359	-0.0428	0.1262	-29.9029	-11.0469	-58.6736
47	0.7529	1.6234	-0.1081	5.1856	2.3515	3.9964	-0.0732	0.283	0.1628	-0.0772	-0.0086	0.5199	-0.1052	-0.3758	0.0601	0.095	-0.0343	-0.0319	0.3348	-0.0156	0.1845	-29.5627	-4.6125	-62.6902
48	1.1656	1.0642	0.7346	1.4364	0.3497	1.5771	0.0037	0.1259	-0.2462	0.0756	0.0132	0.0869	0.2616	-0.3387	-0.0071	0.1698	-0.1002	0.0146	0.2919	-0.0315	0.2012	-30.057	-16.296	-51.3415

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 24 through 101 )	A	24 - 101
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 102 through 146 )	A	102 - 146
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 147 through 216 )	A	147 - 216
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 217 through 240 )	A	217 - 240
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 241 through 314 )	A	241 - 314
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 23 through 39 )	B	23 - 39
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 40 through 101 )	B	40 - 101
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 102 through 117 )	B	102 - 117
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 118 through 146 )	B	118 - 146
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 147 through 216 )	B	147 - 216
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 217 through 240 )	B	217 - 240
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 241 through 314 )	B	241 - 314
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 24 through 101 )	C	24 - 101
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 102 through 117 )	C	102 - 117
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 118 through 146 )	C	118 - 146
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 147 through 194 )	C	147 - 194
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 195 through 216 )	C	195 - 216
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 217 through 240 )	C	217 - 240
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 241 through 314 )	C	241 - 314
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 24 through 39 )	D	24 - 39
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 40 through 59 )	D	40 - 59
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 60 through 117 )	D	60 - 117
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 118 through 194 )	D	118 - 194
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 195 through 240 )	D	195 - 240
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 241 through 314 )	D	241 - 314
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 23 through 42 )	E	23 - 42
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 43 through 59 )	E	43 - 59
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 60 through 101 )	E	60 - 101
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 102 through 146 )	E	102 - 146
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 147 through 216 )	E	147 - 216
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 217 through 240 )	E	217 - 240
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 241 through 314 )	E	241 - 314
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 24 through 59 )	F	24 - 59
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 60 through 117 )	F	60 - 117
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 118 through 146 )	F	118 - 146
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 147 through 216 )	F	147 - 216
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 217 through 240 )	F	217 - 240
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 241 through 314 )	F	241 - 314
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 24 through 39 )	G	24 - 39
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 40 through 79 )	G	40 - 79
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 80 through 146 )	G	80 - 146
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 147 through 194 )	G	147 - 194
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 195 through 216 )	G	195 - 216
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 217 through 314 )	G	217 - 314
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 24 through 194 )	H	24 - 194
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 195 through 216 )	H	195 - 216
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 217 through 240 )	H	217 - 240
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 241 through 314 )	H	241 - 314

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