PDB-5thk: Crystal Structure of a Putative Dehydrogenase from Burkholderia c...

Basic information

• Entry: Database: PDB / ID: 5thk
• Title: Crystal Structure of a Putative Dehydrogenase from Burkholderia cenocepacia with bound NADP
• Components: Putative dehydrogenase
• Keywords: OXIDOREDUCTASE / SSGCID / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function:

oxidoreductase activity, acting on CH-OH group of donors / nucleotide binding / metal ion binding

Domain/homology:

PKS_KR / Enoyl-(Acyl carrier protein) reductase / Short-chain dehydrogenase/reductase SDR / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta

Component:

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / Dehydrogenase

• Biological species: Burkholderia cenocepacia (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.4 Å
• Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID)
• Citation: Journal: to be published; Title: Crystal Structure of a Putative Dehydrogenase from Burkholderia cenocepacia with bound NADP; Authors: Dranow, D.M. / Mayclin, S.J. / Lorimer, D.D. / Edwards, T.E.

History

Deposition	Sep 29, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 12, 2016	Provider: repository / Type: Initial release
Revision 1.1	Oct 4, 2023	Group: Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_prerelease_seq / pdbx_struct_oper_list / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation / _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.ptnr1_symmetry / _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.ptnr2_symmetry

Assembly

Deposited unit

A: Putative dehydrogenase

B: Putative dehydrogenase

C: Putative dehydrogenase

D: Putative dehydrogenase

E: Putative dehydrogenase

F: Putative dehydrogenase

G: Putative dehydrogenase

H: Putative dehydrogenase

hetero molecules

Summary:

• 233 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	232,904	20
Polymers	226,432	8
Non-polymers	6,472	12
Water	49,811	2765

1

A: Putative dehydrogenase

B: Putative dehydrogenase

hetero molecules

Summary:

• defined by author&software
• 58.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,095	4
Polymers	56,608	2
Non-polymers	1,487	2
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	6100 Å2
ΔGint	-32 kcal/mol
Surface area	18630 Å2
Method	PISA

2

C: Putative dehydrogenase

G: Putative dehydrogenase

hetero molecules

Summary:

• defined by author&software
• 58.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,382	7
Polymers	56,608	2
Non-polymers	1,774	5
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	6210 Å2
ΔGint	-41 kcal/mol
Surface area	19530 Å2
Method	PISA

3

D: Putative dehydrogenase

E: Putative dehydrogenase

hetero molecules

Summary:

• defined by author&software
• 58.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,095	4
Polymers	56,608	2
Non-polymers	1,487	2
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	6100 Å2
ΔGint	-32 kcal/mol
Surface area	18480 Å2
Method	PISA

4

F: Putative dehydrogenase

H: Putative dehydrogenase

hetero molecules

Summary:

• defined by author&software
• 58.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,333	5
Polymers	56,608	2
Non-polymers	1,725	3
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	6480 Å2
ΔGint	-34 kcal/mol
Surface area	18700 Å2
Method	PISA

5

A: Putative dehydrogenase

B: Putative dehydrogenase

F: Putative dehydrogenase

H: Putative dehydrogenase

hetero molecules

Summary:

• defined by software
• 116 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	116,428	9
Polymers	113,216	4
Non-polymers	3,212	5
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	20290 Å2
ΔGint	-115 kcal/mol
Surface area	29610 Å2
Method	PISA

6

C: Putative dehydrogenase

D: Putative dehydrogenase

E: Putative dehydrogenase

G: Putative dehydrogenase

hetero molecules

Summary:

• defined by software
• 116 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	116,476	11
Polymers	113,216	4
Non-polymers	3,261	7
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	20290 Å2
ΔGint	-123 kcal/mol
Surface area	30030 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	75.540, 102.440, 122.250
Angle α, β, γ (deg.)	90.000, 97.280, 90.000
Int Tables number	4
Space group name H-M	P1211

Components

#1: Protein

A B C D E F G H
Putative dehydrogenase

Details:

Mass: 28303.996 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Burkholderia cenocepacia (bacteria)
Strain: ATCC BAA-245 / DSM 16553 / LMG 16656 / NCTC 13227 / J2315 / CF5610
Gene: BCAL2694 / Plasmid: BuceA.00010.k.B1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: B4E8W7

#2: Chemical

A-300 B-300 C-301 D-300 E-300 F-300 G-301 H-301
ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

Details:

Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃

#3: Chemical

C-302 G-302 ChemComp-MG / MAGNESIUM ION

Details:

Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg

#4: Chemical

C-303 H-302 ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400

Details:

Mass: 238.278 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₀H₂₂O₆ / Comment: precipitant*YM

#5: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 2765 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION / Number of used crystals: 1

Sample preparation

• Crystal: Density Matthews: 2.07 ų/Da / Density % sol: 40.64 %
• Crystal grow: Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 7.5 ; Details: BuceA.00010.k.B1.PW37237 @22.1 mg/ml, incubated with 4mM NADP, mixed 1:1 with an equal volume MCSG1(e3): 30% (v/v) PEG 550 MME, 0.1 M HEPES/NaOH, pH=7.5, 0.05 M MgCl2

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: Jul 5, 2016 / 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: Highest resolution: 1.4 Å / Num. obs: 358521 / % possible obs: 99.1 % / Observed criterion σ(I): -3 / Redundancy: 3.8 % / B_iso Wilson estimate: 10.35 Ų / CC_1/2: 0.999 / R_merge(I) obs: 0.062 / Net I/σ(I): 14.28

Reflection shell

Resolution (Å)	Highest resolution (Å)	Rmerge(I) obs	Mean I/σ(I) obs	CC1/2	Diffraction-ID	% possible all
1.4-1.44		0.56	2.38	0.769	1	98.7
1.44-1.48		0.462	2.89	0.831	1	98.7
1.48-1.52		0.37	3.65	0.884	1	98.6
1.52-1.57		0.307	4.36	0.913	1	98.9
1.57-1.62		0.255	5.31	0.939	1	98.9
1.62-1.67		0.211	6.35	0.956	1	99.1
1.67-1.74		0.177	7.46	0.968	1	99.1
1.74-1.81		0.139	9.39	0.979	1	99
1.81-1.89		0.111	11.55	0.986	1	99.2
1.89-1.98		0.088	14.18	0.991	1	99.3
1.98-2.09		0.068	17.7	0.994	1	99.3
2.09-2.21		0.058	20.6	0.995	1	99.4
2.21-2.37		0.049	23.63	0.997	1	99.4
2.37-2.56		0.043	26.16	0.997	1	99.5
2.56-2.8		0.037	29.43	0.998	1	99.5
2.8-3.13		0.032	33.2	0.998	1	99.5
3.13-3.61		0.028	37.85	0.999	1	99.5
3.61-4.43		0.026	41.31	0.999	1	99.6
4.43-6.26		0.024	41.62	0.999	1	99.6
	6.26	0.024	42.08	0.999	1	97.9

Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHENIX	(dev_2499)	refinement
PDB_EXTRACT	3.2	data extraction
XDS		data reduction
MOLREP		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 3U5T

3u5t

Resolution: 1.4→45.192 Å / SU ML: 0.1 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 15.95

	Rfactor	Num. reflection	% reflection
Rfree	0.1641	1987	55 %
Rwork	0.1397	-	-
obs	0.1399	358467	99.09 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
• Displacement parameters: B_iso max: 61.44 Ų / B_iso mean: 14.7035 Ų / B_iso min: 5.23 Ų

Refinement step

Cycle: final / Resolution: 1.4→45.192 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15355	0	434	2823	18612
Biso mean	-	-	12.85	27.31	-
Num. residues	-	-	-	-	2056

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	16623
X-RAY DIFFRACTION	f_angle_d	0.846	22749
X-RAY DIFFRACTION	f_chiral_restr	0.084	2583
X-RAY DIFFRACTION	f_plane_restr	0.006	3064
X-RAY DIFFRACTION	f_dihedral_angle_d	15.915	6064

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14 / % reflection obs: 99 %

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Num. reflection all
1.4-1.435	0.221	138	0.2126	25187	25325
1.435-1.4738	0.1825	138	0.1936	25329	25467
1.4738-1.5172	0.1789	138	0.1757	25317	25455
1.5172-1.5661	0.1779	127	0.1659	25291	25418
1.5661-1.6221	0.1799	141	0.1564	25353	25494
1.6221-1.6871	0.194	151	0.1534	25350	25501
1.6871-1.7638	0.2097	134	0.1539	25483	25617
1.7638-1.8568	0.1807	145	0.1455	25439	25584
1.8568-1.9732	0.1787	127	0.1432	25487	25614
1.9732-2.1255	0.1649	132	0.1361	25545	25677
2.1255-2.3394	0.1476	164	0.1293	25541	25705
2.3394-2.6779	0.1425	166	0.1305	25581	25747
2.6779-3.3737	0.1631	150	0.129	25675	25825
3.3737-45.2155	0.1422	136	0.1188	25902	26038

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	2.0424	-0.4664	-0.6946	1.7996	-1.3251	1.5583	0.0469	0.1387	-0.2161	-0.1105	0.0503	0.0482	0.2969	-0.1711	-0.1119	0.0714	-0.0127	0.0205	0.0679	-0.0035	0.09	-3.5079	-4.7141	14.936
2	2.739	0.2369	1.249	0.6198	0.0205	1.4427	0.0326	-0.0162	0.0124	0.0113	-0.0128	0.0621	0.0293	-0.0416	-0.0001	0.087	-0.0017	0.0242	0.0685	-0.0061	0.0827	-3.3404	0.5674	20.881
3	2.6507	0.0809	0.8292	0.5267	-0.007	1.0462	0.082	-0.1698	-0.042	0.0409	-0.0721	0.0645	0.0085	-0.1235	-0.0162	0.1021	-0.0147	0.0212	0.0948	0.0032	0.0831	-2.1642	-1.1649	28.3737
4	8.4505	1.074	2.8751	1.729	0.1671	1.9988	0.1117	-0.0909	-0.2971	0.0002	-0.0511	0.064	0.2428	-0.0138	-0.0485	0.1268	-0.0047	0.0102	0.0787	0.0094	0.0784	4.4842	-12.7209	24.3676
5	1.3653	0.3083	-0.143	0.1987	-0.1366	0.3099	0.0468	-0.0999	0.0597	0.0886	-0.03	0.0228	0.0255	0.0177	-0.0133	0.0974	0.0071	0.0083	0.0626	-0.0031	0.0656	14.1927	5.3414	20.7785
6	3.5948	2.1795	1.509	1.8047	1.316	1.6118	0.0452	-0.1734	-0.0913	0.0498	-0.0601	-0.051	0.0543	0.0113	0.0224	0.0841	0.0155	0.0134	0.0748	0.0219	0.0487	17.0862	-2.6384	20.8997
7	0.4572	-0.0869	-0.0963	0.0417	-0.0685	0.4677	0.0029	-0.0278	0.016	0.0284	-0.0122	0.0222	0.0123	0.0097	0.0089	0.0883	-0.0031	0.0097	0.0655	-0.0023	0.0787	12.0412	4.2938	12.517
8	1.9881	-0.2525	2.3232	2.8094	1.4197	5.9744	-0.0682	0.0266	0.1723	-0.0033	0.0166	0.0573	-0.2612	0.0734	0.0512	0.1076	0.0073	0.0182	0.0668	-0.0114	0.1146	5.3237	23.7373	13.7449
9	1.0202	0.6486	-0.0277	2.8622	0.7854	1.0182	-0.0165	0.01	0.0261	0.0305	-0.0151	0.1165	0.014	-0.0649	0.0329	0.0674	0.0105	-0.0116	0.0559	0.0027	0.0553	3.0722	5.9418	6.3084
10	1.4197	0.1732	-0.1161	1.6713	-0.8029	1.8588	0.0067	0.0162	0.114	0.015	-0.0544	-0.0274	-0.0919	0.1204	0.0506	0.0541	0.0031	-0.0196	0.0797	-0.0039	0.0793	48.6847	7.539	10.1201
11	5.3364	0.8876	-2.8075	0.4631	-0.4529	2.5045	0.003	-0.1347	-0.1074	0.0436	-0.0213	-0.0532	0.0353	0.155	0.0249	0.0954	0.0145	-0.0285	0.0938	0.0094	0.0875	51.1686	-0.3879	16.5703
12	5.6448	3.401	-1.7543	2.6807	-1.3313	1.3866	0.1357	-0.3777	0.1311	0.1291	-0.12	0.0114	-0.0778	0.0855	-0.0185	0.1128	0.0027	-0.0212	0.1211	-0.0221	0.0836	45.4798	8.7129	24.6222
13	0.5152	-0.2267	-0.0585	0.1812	0.0925	0.8261	-0.0322	0.0374	-0.1147	0.0558	0.0422	-0.0633	0.0844	-0.0056	-0.0158	0.0802	0.0152	-0.0117	0.0486	0.0026	0.0577	32.1448	-2.855	13.1531
14	2.7434	2.4518	-0.6189	3.6382	-0.8115	0.2852	0.0514	-0.1303	-0.0033	0.1708	-0.0765	0.0308	0.0263	0.0512	0.021	0.085	0.0145	-0.0082	0.0856	0.0038	0.0357	31.1353	2.4572	19.9609
15	0.5095	-0.0239	0.0226	0.2697	-0.0545	0.3729	0.0029	-0.0323	-0.0226	0.0115	-0.0152	0.0002	0.0152	0.0052	0.0113	0.0945	0.0039	-0.0056	0.0641	-0.0017	0.0731	31.4837	4.5264	8.1497
16	1.4691	-0.4718	-0.1914	3.5969	-2.3457	4.0547	-0.0711	0.0935	-0.0846	-0.1697	0.0889	0.0896	0.3161	-0.0955	0.0024	0.1266	0.0113	0.0112	0.0698	-0.0267	0.0912	34.4936	-8.6663	-7.3178
17	0.786	0.112	0.0126	1.7349	0.6411	0.7939	-0.0042	0.0133	0.0184	0.0355	0.019	-0.0514	0.0156	0.0757	-0.0156	0.0817	-0.0009	-0.006	0.0545	0.0061	0.0492	37.5024	9.1643	-0.1591
18	1.5251	-0.1303	-0.0489	1.7061	0.2697	1.1826	0.0364	0.1068	0.0238	-0.0017	-0.065	0.0536	-0.0192	-0.1041	0.0326	0.0435	0.0021	-0.0017	0.1248	-0.0357	0.079	20.3005	29.1395	45.4227
19	4.6087	-4.7315	-4.007	4.8983	4.1406	3.6422	0.0036	0.3281	-0.4003	0.0153	-0.1322	0.2316	0.153	-0.1097	0.1635	0.0966	-0.0057	-0.0118	0.1901	-0.0803	0.1616	15.3729	19.5888	41.2428
20	7.0231	-0.6568	-4.6134	0.835	1.2383	4.9358	0.0859	0.5426	-0.1501	-0.0464	-0.156	0.102	-0.0491	-0.2143	0.0501	0.085	0.0184	-0.0163	0.1711	-0.0374	0.0913	21.2923	26.1737	35.6801
21	1.7738	-0.8344	-0.5681	1.5811	1.6348	1.8092	0.1431	0.49	0.0085	-0.195	-0.1485	0.131	-0.1544	-0.2379	0.0325	0.1126	0.0205	-0.0136	0.2643	-0.0042	0.0906	22.9832	33.0087	31.0969
22	1.9399	-0.8655	-0.2079	0.8117	0.1319	0.2744	-0.0023	0.08	-0.2266	-0.0073	-0.027	0.1356	0.0129	-0.0512	0.0285	0.0602	-0.0057	-0.0072	0.0928	-0.0273	0.0681	37.4359	21.303	41.4232
23	2.7715	-2.5238	-0.8323	3.5483	1.0403	0.5095	0.0529	0.1655	-0.0781	-0.0983	-0.0647	0.068	-0.0317	-0.1039	0.0038	0.0553	-0.0063	-0.001	0.1246	-0.0208	0.0464	37.7982	26.973	34.9749
24	0.8873	-0.2142	-0.064	0.4382	0.101	0.5592	0.0033	0.0853	-0.0965	0.0049	-0.0211	0.0304	0.0184	-0.0445	0.0129	0.0505	-0.0025	-0.0012	0.0759	-0.0165	0.0545	37.6268	28.2041	46.9859
25	0.2693	0.4087	0.4794	4.9192	1.7369	4.5716	-0.0437	0.0419	-0.2155	-0.0293	0.0172	-0.2659	0.3738	0.0514	0.01	0.1125	-0.0246	0.0278	0.0903	0.001	0.1442	35.7929	13.4351	61.223
26	0.7116	-0.1054	0.0788	1.3962	-0.5259	0.5987	0.01	0.0218	-0.0276	-0.0285	-0.0158	0.0394	0.0358	-0.0874	0.0024	0.0698	-0.0017	0.0048	0.0755	-0.0215	0.0486	31.601	31.6008	55.8314
27	2.2073	-0.0008	0.6884	1.1127	0.9933	1.1089	0.043	0.0835	0.21	-0.0658	0.0413	0.051	-0.2006	0.2615	-0.1056	0.0381	-0.0092	0.0098	0.1026	-0.0229	0.0892	78.5671	39.7879	61.6375
28	1.695	0.0781	-0.5658	1.2316	-0.3548	1.7597	0.0021	-0.0787	-0.0314	-0.0159	0.0449	-0.0625	0.0068	0.0792	-0.0486	0.0317	0.0058	-0.0057	0.1094	-0.0148	0.0677	79.0499	33.6686	67.7074
29	7.8258	2.5018	-5.3104	2.5079	-2.5265	4.1793	-0.0134	-0.45	-0.2027	0.1206	-0.0664	-0.1134	0.0298	0.2337	0.0403	0.0733	0.0134	-0.0244	0.1946	0.0056	0.1106	83.8864	31.1277	74.4184
30	3.7423	-1.9763	-1.5681	1.1884	1.1123	2.315	0.0842	-0.4086	0.2744	-0.0055	0.0623	-0.1046	-0.0622	0.2658	-0.1195	0.0735	-0.0152	-0.0035	0.1619	-0.0449	0.0915	77.1536	39.986	76.2506
31	3.6577	0.4736	-0.9951	0.6759	0.0678	0.7478	0.0142	-0.2307	0.3093	-0.0101	0.076	-0.0902	-0.1342	0.1549	-0.092	0.0877	-0.0154	-0.0048	0.1622	-0.0604	0.1414	75.9881	48.2645	73.964
32	1.1046	-0.0248	-0.0752	0.3007	0.2183	0.3277	-0.0105	-0.0736	-0.0723	0.0535	0.005	-0.0276	0.0129	0.0343	0.0231	0.0598	0.0018	-0.0032	0.0706	-0.0089	0.0476	61.5906	32.7444	73.764
33	2.4568	0.9619	-1.8073	0.9118	-0.9111	2.3339	0.0797	-0.1729	0.077	0.061	0.0037	-0.0224	-0.0725	0.2106	-0.0527	0.0471	0.0031	-0.002	0.0967	-0.0363	0.0603	61.7101	41.5223	74.887
34	0.5942	0.0398	-0.1193	0.3143	0.0029	0.4605	0.0017	-0.0759	-0.0172	-0.0031	0.0061	-0.0133	0.01	0.0326	-0.0077	0.0597	-0.0022	0.0051	0.07	-0.0086	0.0631	61.4273	34.4622	65.0311
35	1.2863	0.2365	0.2185	2.6389	-0.7495	4.6708	-0.0482	-0.0619	-0.1321	0.1768	0.0333	0.0879	0.2382	-0.0146	0.0251	0.0961	0.0188	0.0173	0.0543	0.0058	0.1088	62.7443	14.0118	63.4988
36	0.364	0.0497	-0.029	1.5065	-0.3486	0.5608	-0.0006	-0.0042	-0.0137	0.0118	0.0076	-0.0477	0.0089	0.0724	-0.0055	0.0659	-0.0001	0.0056	0.0676	-0.0168	0.0561	67.1924	31.4394	56.1488
37	1.782	0.1114	0.4279	0.3879	0.3537	1.7841	0.0572	-0.0808	-0.231	0.0279	-0.0592	-0.0475	0.1918	-0.162	-0.0259	0.0575	-0.0094	0.0184	0.1012	-0.0011	0.0777	26.0806	35.0994	74.8094
38	2.1753	0.7706	0.4723	1.2726	0.3175	1.3469	-0.0093	-0.1099	0.0103	0.0042	-0.0078	0.0348	-0.0222	-0.1566	0.0382	0.0555	0.013	0.015	0.098	-0.0159	0.0658	27.2119	43.8106	75.6514
39	3.8741	-0.6837	0.5267	0.5211	0.1423	0.663	0.0176	-0.3708	0.0974	0.0189	-0.0544	0.0498	-0.0616	-0.1719	0.0475	0.0879	0.0092	0.012	0.1525	-0.034	0.0796	27.8994	47.0531	82.4891
40	8.101	1.1641	-1.2907	0.5784	0.1718	1.3436	0.1127	-0.3907	-0.1174	0.1041	-0.0674	0.0218	0.137	-0.159	-0.0361	0.0923	-0.011	0.0108	0.1322	0.0086	0.0637	33.801	36.0029	87.5703
41	0.7562	0.0578	-0.1107	0.4574	0.1094	0.5021	0.0703	-0.0803	0.1059	0.05	-0.0096	0.0153	-0.0512	0.0039	-0.0394	0.0674	0.0041	0.0048	0.062	-0.0086	0.0556	44.9275	45.451	72.7316
42	1.3827	0.6524	-0.021	1.1088	0.2157	0.5908	0.0559	-0.1093	0.0513	0.0861	-0.0247	0.0112	-0.0008	-0.0121	-0.0317	0.0623	0.0049	0.0041	0.0869	-0.0074	0.0503	47.0554	40.0402	78.5654
43	0.5695	0.0595	-0.0555	0.4193	0.2201	0.5176	0.0158	-0.0352	0.0356	-0.0126	-0.0025	-0.0028	-0.0319	-0.0122	-0.015	0.0565	-0.0019	0.0077	0.0649	-0.0061	0.0562	42.3171	39.1384	67.4988
44	3.6291	2.0879	1.9664	5.6467	1.7457	3.8348	-0.1218	0.0969	0.2254	-0.0722	0.0421	-0.1609	-0.4133	0.1061	0.0339	0.1179	0.0122	-0	0.0802	0.0236	0.0892	37.572	54.3792	54.5512
45	0.6677	0.3711	-0.1733	1.9382	-0.6705	0.7526	-0.004	-0.0073	-0.0062	0.0349	-0.0019	0.0454	-0.0168	-0.0732	0.0019	0.0603	-0.0054	-0.0027	0.0729	-0.0139	0.0419	33.1362	36.6703	61.6261
46	2.1165	-0.5823	0.5223	1.0299	-1.1703	1.3606	-0.0414	-0.1434	0.2152	-0.0049	-0.0689	0.2361	-0.2948	-0.4303	0.0417	0.1265	0.0352	-0.0658	0.1828	-0.0788	0.2806	-10.2585	13.9559	-6.3129
47	1.276	-0.2507	-0.0245	0.8412	-0.0691	1.1291	-0.0418	0.0268	-0.0219	-0.1515	-0.126	0.3721	-0.056	-0.2508	0.0883	0.1364	0.0132	-0.0793	0.184	-0.0781	0.2749	-10.0745	8.473	-12.9408
48	0.9533	0.2306	-0.0175	0.1697	0.1	0.2178	-0.0576	0.063	0.0646	-0.1537	-0.0362	0.2521	-0.0325	-0.1849	0.0721	0.1585	0.0391	-0.2326	0.3619	-0.2214	0.4263	-14.5408	6.2054	-20.0034
49	2.3781	-0.2598	-0.5815	0.5271	0.1733	0.2971	-0.1178	0.1904	0.199	-0.2584	-0.0932	0.328	-0.2301	-0.3537	0.039	0.2316	0.0729	-0.1465	0.2398	-0.0649	0.2891	-9.0365	20.1121	-18.633
50	0.3467	0.1128	-0.0944	0.4544	0.2553	0.8013	-0.0132	0.0765	0.0101	-0.1034	-0.0292	0.102	-0.0572	-0.0713	0.0367	0.1172	0.0118	-0.0319	0.0825	-0.0035	0.0975	7.2893	12.2743	-13.6698
51	1.302	-0.3274	-0.6405	1.5818	1.3685	6.3839	0.0036	0.0319	-0.1337	-0.2965	-0.0461	-0.0034	0.3942	0.1947	0.0798	0.1861	0.0018	0.0123	0.0894	-0.0074	0.1301	7.8926	-9.9898	-10.1813
52	1.1145	-0.6584	-0.4752	2.7278	1.3193	1.6504	-0.0191	0.0366	0.0091	-0.0436	-0.0435	0.1726	0.0064	-0.1124	0.0634	0.079	-0.0014	-0.0063	0.0582	0.0013	0.0663	1.8096	6.2954	-1.3403
53	0.9778	-0.4713	-0.3584	3.0704	-2.6049	5.6734	-0.1098	0.0064	-0.3901	0.1359	0.176	0.2717	0.2938	-0.2763	-0.0038	0.1356	0.0219	0.0047	0.141	-0.0098	0.2614	74.2254	12.7404	52.5241
54	1.5871	-0.0152	0.4352	0.8139	-0.0289	0.5581	0.0055	0.0452	0.0292	-0.0589	0.0349	-0.0666	-0.0437	0.0711	-0.0439	0.0747	-0.0061	0.0217	0.0922	-0.0266	0.0703	71.267	29.2616	34.5841
55	2.4521	0.104	0.8902	0.4022	0.1379	0.9878	-0.0352	0.2325	0.057	-0.107	0.0905	-0.0743	-0.1298	0.1431	-0.0401	0.0973	-0.0194	0.0255	0.1043	-0.0355	0.0869	72.6671	27.7493	27.473
56	3.4825	0.5873	0.8407	0.6234	0.4714	0.9925	0.0326	0.2116	-0.2231	-0.0454	0.0288	-0.0642	0.0059	0.1	-0.0924	0.0809	-0.0054	0.0094	0.0816	-0.0172	0.0781	67.2863	22.5905	26.8154
57	6.59	-2.7096	0.7323	1.6698	0.3532	0.875	0.0184	0.0377	-0.3103	-0.0608	0.0198	0.0156	0.0033	-0.0128	-0.0439	0.0714	-0.0142	0.0138	0.0744	-0.027	0.0845	65.2099	14.6149	28.6591
58	0.2289	0.0834	-0.2368	0.384	0.1622	0.6123	0.0593	0.1221	0.0762	-0.0937	-0.0416	-0.0248	-0.061	-0.0657	-0.02	0.0688	0.0021	0.0051	0.079	-0.0095	0.0551	53.4128	32.2445	33.8683
59	2.6744	-1.6334	0.9837	1.7727	-0.9694	1.3052	0.094	0.1731	-0.0935	-0.1158	-0.0359	0.0187	0.0408	-0.0276	-0.0459	0.0559	-0.0115	0.0064	0.0961	-0.0372	0.0614	52.3226	23.161	33.1633
60	0.4775	0.0224	0.0116	0.3893	0.0307	0.553	0.0062	0.0531	-0.0092	0.0013	0.0098	-0.0121	-0.0307	-0.0227	-0.0173	0.057	-0.0016	0.0081	0.0647	-0.0135	0.0589	56.7617	29.9787	42.1996
61	2.1961	-0.3549	2.6124	2.1765	-1.0899	4.2504	-0.0847	0.0128	0.1256	-0.078	0.0442	-0.0164	-0.2608	-0.0592	0.0334	0.1003	-0.0076	0.0161	0.0571	-0.0048	0.0713	61.8194	49.8339	42.6891
62	0.3496	-0.2829	-0.0269	2.1266	-0.45	0.4274	-0.0002	-0	0.0041	-0.0614	0.0052	-0.0563	-0.018	0.0419	-0.0017	0.0573	-0.0087	-0.0019	0.0615	-0.0205	0.0446	65.8994	31.9515	48.1583
63	1.4844	0.4093	0.0578	2.12	-0.3957	1.7347	-0.0322	0.0601	-0.0698	-0.1327	0.0738	-0.3248	0.0454	0.2752	-0.0356	0.1342	-0.0162	0.0386	0.15	-0.0216	0.1416	42.78	15.0393	-18.6644
64	1.3288	0.3586	0.0587	1.5762	-0.7554	1.3076	-0.0585	0.1428	0.1275	-0.2434	0.0811	-0.2744	-0.2343	0.1783	0.0659	0.2359	-0.0607	0.0519	0.117	0.0091	0.1678	41.7658	26.459	-20.2607
65	6.4087	1.2995	2.4705	1.25	0.1301	1.7651	-0.2068	0.492	-0.0282	-0.3984	0.1747	-0.1504	-0.1637	0.1192	0.0655	0.2917	-0.0604	0.0552	0.1327	0.0053	0.1477	36.7063	23.4693	-26.961
66	8.5571	-1.4547	-2.3608	1.3012	-0.9166	2.3325	0.0461	0.649	-0.0277	-0.5184	-0.0178	-0.1504	0.0123	0.2082	0.0009	0.3091	-0.0646	0.0619	0.2082	-0.0263	0.1309	35.4777	16.311	-31.4651
67	1.2207	0.0822	-0.0684	0.794	0.0534	0.4192	0.0541	0.0495	0.2909	-0.1565	0.0141	-0.0618	-0.1404	-0.0391	-0.0808	0.1681	0.001	-0.0116	0.0814	0.0196	0.0784	22.7771	23.837	-15.8734
68	4.2443	-2.2203	-0.425	2.2577	0.5232	0.2914	0.0731	0.2746	0.096	-0.1926	-0.0837	-0.0005	-0.1357	-0.0276	0.0055	0.1939	-0.0128	-0.0143	0.1075	0.0247	0.0668	21.4594	18.5249	-22.4203
69	0.9191	-0.1567	-0.1001	0.6693	0.144	0.7098	-0.0171	0.0598	0.0909	-0.0493	0.0108	-0.0265	-0.0586	0.0096	0.0055	0.1162	-0.003	-0.006	0.0705	0.0107	0.0733	26.1401	16.9425	-11.3317
70	0.516	-0.0098	-0.167	2.1157	1.097	1.1589	0.0089	-0.001	0.0903	-0.0773	0.0096	-0.0108	-0.1209	0.0604	-0.0327	0.0936	-0.0027	-0.0146	0.0593	0.0139	0.074	33.3038	20.8961	-2.2716

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 3 through 18 )	A	3 - 18
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 19 through 42 )	A	19 - 42
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 43 through 72 )	A	43 - 72
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 73 through 87 )	A	73 - 87
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 88 through 109 )	A	88 - 109
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 110 through 134 )	A	110 - 134
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 135 through 202 )	A	135 - 202
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 203 through 225 )	A	203 - 225
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 226 through 257 )	A	226 - 257
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 1 through 42 )	B	1 - 42
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 43 through 72 )	B	43 - 72
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 73 through 87 )	B	73 - 87
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 88 through 109 )	B	88 - 109
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 110 through 134 )	B	110 - 134
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 135 through 202 )	B	135 - 202
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 203 through 225 )	B	203 - 225
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 226 through 257 )	B	226 - 257
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 3 through 42 )	C	3 - 42
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 43 through 58 )	C	43 - 58
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 59 through 72 )	C	59 - 72
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 73 through 87 )	C	73 - 87
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 88 through 109 )	C	88 - 109
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 110 through 134 )	C	110 - 134
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 135 through 202 )	C	135 - 202
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 203 through 225 )	C	203 - 225
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 226 through 257 )	C	226 - 257
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 2 through 18 )	D	2 - 18
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 19 through 42 )	D	19 - 42
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 43 through 59 )	D	43 - 59
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 60 through 72 )	D	60 - 72
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 73 through 87 )	D	73 - 87
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 88 through 109 )	D	88 - 109
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 110 through 134 )	D	110 - 134
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 135 through 202 )	D	135 - 202
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 203 through 225 )	D	203 - 225
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 226 through 257 )	D	226 - 257
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 2 through 18 )	E	2 - 18
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 19 through 42 )	E	19 - 42
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 43 through 72 )	E	43 - 72
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 73 through 87 )	E	73 - 87
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 88 through 109 )	E	88 - 109
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 110 through 134 )	E	110 - 134
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 135 through 202 )	E	135 - 202
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 203 through 225 )	E	203 - 225
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 226 through 257 )	E	226 - 257
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 2 through 18 )	F	2 - 18
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 19 through 42 )	F	19 - 42
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 43 through 59 )	F	43 - 59
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 60 through 87 )	F	60 - 87
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 88 through 202 )	F	88 - 202
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 203 through 225 )	F	203 - 225
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 226 through 257 )	F	226 - 257
53	X-RAY DIFFRACTION	53	chain 'G' and (resid -7 through 9 )	G	-7 - 9
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 10 through 30 )	G	10 - 30
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 31 through 58 )	G	31 - 58
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 59 through 72 )	G	59 - 72
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 73 through 87 )	G	73 - 87
58	X-RAY DIFFRACTION	58	chain 'G' and (resid 88 through 109 )	G	88 - 109
59	X-RAY DIFFRACTION	59	chain 'G' and (resid 110 through 134 )	G	110 - 134
60	X-RAY DIFFRACTION	60	chain 'G' and (resid 135 through 202 )	G	135 - 202
61	X-RAY DIFFRACTION	61	chain 'G' and (resid 203 through 225 )	G	203 - 225
62	X-RAY DIFFRACTION	62	chain 'G' and (resid 226 through 257 )	G	226 - 257
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 2 through 18 )	H	2 - 18
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 19 through 58 )	H	19 - 58
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 59 through 72 )	H	59 - 72
66	X-RAY DIFFRACTION	66	chain 'H' and (resid 73 through 87 )	H	73 - 87
67	X-RAY DIFFRACTION	67	chain 'H' and (resid 88 through 109 )	H	88 - 109
68	X-RAY DIFFRACTION	68	chain 'H' and (resid 110 through 134 )	H	110 - 134
69	X-RAY DIFFRACTION	69	chain 'H' and (resid 135 through 202 )	H	135 - 202
70	X-RAY DIFFRACTION	70	chain 'H' and (resid 203 through 257 )	H	203 - 257