PDB-3bfj: Crystal structure analysis of 1,3-propanediol oxidoreductase

ID or keywords:

Entry

Database: PDB / ID: 3bfj

Title

Crystal structure analysis of 1,3-propanediol oxidoreductase

Components

1,3-propanediol oxidoreductase

Keywords

OXIDOREDUCTASE / OPPORTUNISTIC PATHOGENS / DECAMER / STRUCTURAL GENOMICS / STRUCTURAL PROTEOMICS IN EUROPE / SPINE

Function / homology

Function and homology information

1,3-propanediol dehydrogenase / 1,3-propanediol dehydrogenase activity / alcohol dehydrogenase (NAD+) activity / metal ion binding
Similarity search - Function

Biological species

Klebsiella pneumoniae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Marcal, D. / Enguita, F.J. / Carrondo, M.A. / Structural Proteomics in Europe (SPINE)

Citation

Journal: J.Bacteriol. / Year: 2009
Title: 1,3-propanediol dehydrogenase from Klebsiella pneumoniae: decameric quaternary structure and possible subunit cooperativity
Authors: Marcal, D. / Rego, A.T. / Carrondo, M.A. / Enguita, F.J.

History

Deposition	Nov 21, 2007	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 25, 2008	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Refinement description / Version format compliance
Revision 1.2	Jan 24, 2018	Group: Structure summary / Category: audit_author / Item: _audit_author.name
Revision 1.3	Feb 21, 2024	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_struct_conn_angle / struct_conn / struct_ncs_dom_lim 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_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _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 / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3bfj.cif.gz	1.3 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	3bfj_validation.pdf.gz	631.9 KB	Display	wwPDB validaton report
Full document	3bfj_full_validation.pdf.gz	824 KB	Display
Data in XML	3bfj_validation.xml.gz	257.8 KB	Display
Data in CIF	3bfj_validation.cif.gz	343.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bf/3bfj ftp://data.pdbj.org/pub/pdb/validation_reports/bf/3bfj	HTTPS FTP

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Related structure data

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Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#111 - Mar 2009 Hydrogenase similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #147 - Mar 2012 Rhodopsin similarity (1) #61 - Jan 2005 Phenylalanine Hydroxylase similarity (1)

Deposited unit

A: 1,3-propanediol oxidoreductase

B: 1,3-propanediol oxidoreductase

C: 1,3-propanediol oxidoreductase

D: 1,3-propanediol oxidoreductase

E: 1,3-propanediol oxidoreductase

F: 1,3-propanediol oxidoreductase

G: 1,3-propanediol oxidoreductase

H: 1,3-propanediol oxidoreductase

I: 1,3-propanediol oxidoreductase

J: 1,3-propanediol oxidoreductase

K: 1,3-propanediol oxidoreductase

L: 1,3-propanediol oxidoreductase

M: 1,3-propanediol oxidoreductase

N: 1,3-propanediol oxidoreductase

O: 1,3-propanediol oxidoreductase

P: 1,3-propanediol oxidoreductase

Q: 1,3-propanediol oxidoreductase

R: 1,3-propanediol oxidoreductase

S: 1,3-propanediol oxidoreductase

T: 1,3-propanediol oxidoreductase

hetero molecules

833 kDa, 20 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 1,3-propanediol oxidoreductase

B: 1,3-propanediol oxidoreductase

C: 1,3-propanediol oxidoreductase

D: 1,3-propanediol oxidoreductase

F: 1,3-propanediol oxidoreductase

J: 1,3-propanediol oxidoreductase

N: 1,3-propanediol oxidoreductase

O: 1,3-propanediol oxidoreductase

P: 1,3-propanediol oxidoreductase

Q: 1,3-propanediol oxidoreductase

hetero molecules

defined by author
416 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: 1,3-propanediol oxidoreductase

G: 1,3-propanediol oxidoreductase

H: 1,3-propanediol oxidoreductase

I: 1,3-propanediol oxidoreductase

K: 1,3-propanediol oxidoreductase

L: 1,3-propanediol oxidoreductase

M: 1,3-propanediol oxidoreductase

R: 1,3-propanediol oxidoreductase

S: 1,3-propanediol oxidoreductase

T: 1,3-propanediol oxidoreductase

hetero molecules

defined by author
416 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

H: 1,3-propanediol oxidoreductase

K: 1,3-propanediol oxidoreductase

hetero molecules

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

4

J: 1,3-propanediol oxidoreductase

N: 1,3-propanediol oxidoreductase

hetero molecules

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

5

P: 1,3-propanediol oxidoreductase

Q: 1,3-propanediol oxidoreductase

hetero molecules

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

6

B: 1,3-propanediol oxidoreductase

O: 1,3-propanediol oxidoreductase

hetero molecules

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

7

L: 1,3-propanediol oxidoreductase

M: 1,3-propanediol oxidoreductase

hetero molecules

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

8

G: 1,3-propanediol oxidoreductase

R: 1,3-propanediol oxidoreductase

hetero molecules

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

9

E: 1,3-propanediol oxidoreductase

I: 1,3-propanediol oxidoreductase

hetero molecules

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

10

A: 1,3-propanediol oxidoreductase

D: 1,3-propanediol oxidoreductase

hetero molecules

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

11

C: 1,3-propanediol oxidoreductase

F: 1,3-propanediol oxidoreductase

hetero molecules

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

12

S: 1,3-propanediol oxidoreductase

T: 1,3-propanediol oxidoreductase

hetero molecules

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

Unit cell

Length a, b, c (Å)	91.937, 226.611, 232.627
Angle α, β, γ (deg.)	90.00, 92.91, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: ALA / Beg label comp-ID: ALA / End auth comp-ID: ALA / End label comp-ID: ALA / Refine code: 6 / Auth seq-ID: 20 - 380 / Label seq-ID: 20 - 380

#1: Protein	1,3-propanediol oxidoreductase Mass: 41588.578 Da / Num. of mol.: 20 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Klebsiella pneumoniae (bacteria) / Strain: CLINICAL ISOLATE / Gene: dhaT / Plasmid: PET-YSBLIC / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q7WRJ3, 1,3-propanediol dehydrogenase
#2: Chemical	ChemComp-FE2 / FE (II) ION Mass: 55.845 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: Fe
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 908 / 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: 2.91 Å³/Da / Density % sol: 57.73 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 12% PEG 20K, 0.1 M MES, 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: ESRF / Beamline: ID14-4 / Wavelength: 0.939 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 4, 2005
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.939 Å / Relative weight: 1
Reflection	Resolution: 2.65→20 Å / Num. all: 265874 / Num. obs: 253221 / % possible obs: 97.7 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 1.9 % / R_merge(I) obs: 0.061 / R_sym value: 0.061 / Net I/σ(I): 5.7
Reflection shell	Resolution: 2.65→2.79 Å / Redundancy: 1.8 % / R_merge(I) obs: 0.341 / Mean I/σ(I) obs: 1.3 / R_sym value: 0.341 / % possible all: 89.5

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
MOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.7→20 Å / Cor.coef. F_o:F_c: 0.935 / Cor.coef. F_o:F_c free: 0.901 / SU B: 26.767 / SU ML: 0.271 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 1.623 / ESU R Free: 0.342 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25094	12840	5.1 %	RANDOM
R_work	0.2029	-	-	-
obs	0.20534	240381	97.74 %	-
all	-	253221	-	-

Solvent computation

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

Displacement parameters

B_iso mean: 45.835 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.13 Å²	0 Å²	-0.05 Å²
2-	-	0.12 Å²	0 Å²
3-	-	-	0.01 Å²

Refine analyze

	Free	Obs
Luzzati coordinate error	0.342 Å	1.623 Å

Refinement step

Cycle: LAST / Resolution: 2.7→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	57420	0	20	908	58348

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	58440
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.175	1.963	79380
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.292	5	7600
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.599	24.4	2500
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.369	15	9460
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.353	15	360
X-RAY DIFFRACTION	r_chiral_restr	0.079	0.2	9200
X-RAY DIFFRACTION	r_gen_planes_refined	0.003	0.02	44320
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.205	0.2	29465
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.301	0.2	40161
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.131	0.2	1800
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined	0.142	0.2	3
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.175	0.2	42
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.136	0.2	3
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.24	1.5	38926
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.407	2	60540
X-RAY DIFFRACTION	r_scbond_it	0.692	3	21654
X-RAY DIFFRACTION	r_scangle_it	1.164	4.5	18840
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Ens-ID: 1 / Number: 2675 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Type	Rms dev position (Å)	Weight position
1	A	loose positional	0.32	5
2	B	loose positional	0.27	5
3	C	loose positional	0.38	5
4	D	loose positional	0.35	5
5	E	loose positional	0.34	5
6	F	loose positional	0.37	5
7	G	loose positional	0.38	5
8	H	loose positional	0.4	5
9	I	loose positional	0.32	5
10	J	loose positional	0.33	5
11	K	loose positional	0.31	5
12	L	loose positional	0.37	5
13	M	loose positional	0.33	5
14	N	loose positional	0.37	5
15	O	loose positional	0.39	5
16	P	loose positional	0.35	5
17	Q	loose positional	0.33	5
18	R	loose positional	0.37	5
19	S	loose positional	0.64	5
20	T	loose positional	0.47	5
1	A	loose thermal	0.7	10
2	B	loose thermal	0.85	10
3	C	loose thermal	0.79	10
4	D	loose thermal	0.83	10
5	E	loose thermal	1.07	10
6	F	loose thermal	0.9	10
7	G	loose thermal	0.71	10
8	H	loose thermal	0.99	10
9	I	loose thermal	0.93	10
10	J	loose thermal	0.81	10
11	K	loose thermal	1.05	10
12	L	loose thermal	0.88	10
13	M	loose thermal	0.98	10
14	N	loose thermal	0.76	10
15	O	loose thermal	0.92	10
16	P	loose thermal	1.05	10
17	Q	loose thermal	0.82	10
18	R	loose thermal	0.91	10
19	S	loose thermal	1.03	10
20	T	loose thermal	0.99	10

LS refinement shell

Resolution: 2.7→2.769 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.35	880	-
R_work	0.294	16740	-
obs	-	-	93.77 %

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	2.9326	0.2724	0.427	2.286	-0.423	3.0129	0.2661	-0.4867	-0.0557	0.464	-0.1507	-0.5644	0.1077	0.5071	-0.1154	0.0141	-0.1698	-0.1325	0.1819	-0.0332	-0.0827	61.0214	-14.8733	87.6555
2	1.2222	0.8241	0.0247	2.8415	0.6899	2.7235	0.1667	-0.0153	-0.098	0.1681	-0.088	-0.5433	0.1606	0.5039	-0.0787	-0.2493	-0.0343	-0.0885	0.0199	0.0122	-0.1162	62.1837	-15.3635	61.5815
3	2.7246	-0.6673	-0.2413	3.9019	0.108	3.0468	-0.0225	-0.2461	-0.5041	-0.1378	0.0646	-0.2415	0.7771	0.5158	-0.0421	0.1329	0.0999	-0.0424	-0.1121	0.1248	-0.0424	45.8569	-56.4314	41.2375
4	1.1715	0.3822	-0.0114	2.161	-0.634	3.3218	0.0547	0.0061	-0.052	-0.1931	-0.062	-0.3337	0.3906	0.5631	0.0073	-0.1458	0.1045	-0.0206	-0.079	0.0349	-0.1836	54.3826	-33.3195	32.3455
5	2.1153	0.289	-0.5775	3.2525	0.1918	3.2495	-0.0701	-0.4516	0.5668	0.5975	0.0595	0.3656	-1.1224	-0.2033	0.0107	0.4779	-0.0918	0.0415	0.1418	-0.1977	0.1408	42.5854	40.073	75.5177
6	1.1041	0.3535	0.4776	2.2662	-0.8105	3.752	0.0476	-0.1547	0.2107	0.189	0.0202	0.3473	-0.4675	-0.2457	-0.0677	-0.0831	-0.0359	0.1116	-0.1748	-0.0697	-0.028	31.983	27.3095	55.3474
7	2.6399	0.3503	-0.3777	2.3667	-0.2737	4.2337	0.2513	-0.5025	-0.0296	0.551	-0.0877	0.5132	0.1	-0.6452	-0.1636	0.0139	-0.2233	0.042	0.1066	0.0219	-0.0779	31.751	-21.6938	87.5732
8	1	0.4871	0.7045	3.3756	0.1769	2.0699	0.1171	-0.2238	0.198	0.2707	-0.1111	0.4559	-0.0934	-0.2563	-0.006	-0.1932	-0.1015	0.1053	-0.0859	-0.0496	-0.1368	27.0367	-5.2856	67.6718
9	2.016	0.3069	0.4182	2.2702	0.7176	3.2423	-0.0703	-0.3485	0.1742	0.5379	-0.0648	0.053	0.0467	-0.2182	0.1351	-0.0807	0.0149	0.0965	-0.1598	-0.0178	-0.2254	66.0527	25.826	202.0658
10	1.1657	-0.547	-0.1051	3.3585	-0.5459	1.6616	-0.0326	-0.0555	0.0038	0.379	-0.0117	-0.2311	0.0422	0.0654	0.0444	-0.2416	-0.057	-0.0281	-0.3275	0.0206	-0.3083	83.165	13.4041	186.649
11	4.6397	1.1366	0.5591	2.1576	0.2595	3.1363	-0.14	0.0694	0.607	0.3151	-0.1585	-0.5898	-0.8435	0.7403	0.2984	0.3116	-0.3746	-0.0889	0.1131	0.0123	0.3225	68.7214	43.2315	60.7176
12	0.9172	0.1719	-0.0711	2.9995	-0.7435	2.1577	0.0503	0.0214	0.0813	0.046	-0.1347	-0.4836	-0.1027	0.5619	0.0844	-0.2053	-0.2038	-0.0047	0.1031	0.0445	-0.0307	67.8113	18.2953	52.4963
13	2.3915	0.0664	0.2814	1.9092	-0.5273	3.0509	-0.0789	-0.6091	-0.4218	0.4943	-0.1051	-0.4288	0.6457	0.1526	0.1839	0.4443	-0.1267	-0.0135	-0.0883	0.1427	0.1512	85.3239	-34.9953	193.0968
14	1.3568	-0.1433	-1.369	2.295	-0.041	3.0526	-0.0867	-0.1994	-0.2079	0.1279	0.0186	-0.4291	0.4773	0.3504	0.0681	-0.0341	-0.0008	-0.0316	-0.2888	0.0016	-0.0245	96.123	-17.7644	176.3416
15	3.5282	-0.6792	-0.4804	2.4566	-0.635	2.7562	0.0283	0.2084	0.3778	-0.1298	-0.0513	0.4445	-0.3812	-0.4153	0.023	-0.2448	0.0669	-0.0472	-0.1515	0.0089	-0.0107	54.7737	52.9499	151.1943
16	1.9013	0.2312	-1.4698	1.7714	0.2298	2.1794	-0.013	0.5725	0.0339	-0.1183	0.0567	0.2765	0.0433	-0.4664	-0.0437	-0.4413	0.0044	-0.0414	-0.0059	0.0453	-0.2132	60.2771	29.3404	142.1636
17	2.8431	0.0166	-0.2686	2.5508	-0.2219	2.1052	-0.0036	-0.3671	-0.3378	0.4622	-0.0131	0.8546	0.3273	-0.7961	0.0167	-0.0008	-0.2401	0.2732	0.1885	0.0446	0.0748	43.9254	7.0645	194.0917
18	0.5266	-0.1725	-0.2675	3.0935	-0.8444	3.0824	-0.0259	0.1178	-0.1182	-0.1724	0.1183	0.5358	0.4208	-0.6418	-0.0924	-0.3009	-0.1824	0.0362	-0.058	0.0047	-0.1056	51.0924	8.3073	168.8722
19	2.8027	-0.8721	0.8476	2.5704	-0.4406	2.3975	-0.132	0.1278	0.7166	-0.1423	0.0027	0.4504	-0.7601	-0.085	0.1293	0.2033	-0.1071	0.0038	-0.1105	0.1145	0.3514	35.5664	50.016	12.3973
20	1.3117	0.6034	0.3312	2.8733	0.5486	2.4832	0.029	-0.0167	0.2821	-0.0932	-0.1284	0.4737	-0.2609	-0.249	0.0994	-0.1631	0.0077	0.0087	-0.1782	0.0242	-0.022	26.7743	26.6925	20.44
21	1.972	0.897	-0.0657	3.3429	0.0242	2.2031	0.0095	0.0409	0.6136	0.0636	-0.0047	-0.1758	-0.5871	0.2673	-0.0048	-0.0892	-0.035	-0.0458	-0.1791	0.1331	0.0329	84.1302	60.4958	151.5394
22	1.5009	-0.1067	-0.4851	1.9856	-0.408	3.1361	0.0194	-0.0385	0.0834	0.2177	0.0004	-0.1707	-0.2848	0.3293	-0.0198	-0.3933	-0.0639	-0.0236	-0.2916	0.0272	-0.2656	90.6198	37.2429	161.8323
23	2.0869	-0.4438	-0.0039	2.5548	0.1566	3.6534	-0.0709	0.8678	0.2234	-0.7961	-0.0548	0.2182	-0.3406	-0.4033	0.1257	-0.0201	-0.1305	-0.0517	0.4309	0.1002	-0.1233	87.9108	28.5163	102.1093
24	1.5331	-0.4167	-0.2503	3.2684	0.4048	2.1935	-0.0254	0.4532	-0.1464	-0.3934	-0.0637	0.2965	0.3499	-0.4458	0.0891	-0.2468	-0.1757	-0.0142	0.1061	-0.1176	-0.2346	77.659	10.6234	118.3634
25	2.6747	0.7684	-0.5341	2.4978	-0.0146	2.4516	-0.1291	0.642	-0.1645	-0.2829	0.0614	-0.663	0.0497	0.5888	0.0677	-0.1709	-0.0952	0.1338	0.3893	-0.0577	-0.0624	115.8513	21.6461	110.8965
26	1.5382	-0.4368	-0.4709	2.5039	0.3871	2.6369	-0.0899	0.1621	0.0136	0.0087	0.0752	-0.3509	0.1485	0.3071	0.0148	-0.4287	-0.052	0.0489	-0.1231	-0.0516	-0.1827	108.3874	20.7853	136.1699
27	2.3732	0.6629	-1.4057	2.33	-0.3606	2.9519	0.1072	0.3036	0.2681	-0.4749	-0.0728	-0.3858	-0.4809	0.5275	-0.0344	0.178	-0.132	0.1114	0.1675	0.1578	0.052	58.5143	37.3462	-2.3074
28	0.5624	-0.0302	0.7008	1.9704	0.5246	3.0207	0.0939	0.1085	0.1155	-0.0406	-0.0362	-0.3347	-0.0976	0.613	-0.0577	-0.2184	-0.1339	0.0787	0.1409	0.0956	-0.0508	63.2864	21.0212	17.623
29	3.1392	1.8477	-0.7162	2.7622	-0.6985	2.0987	-0.2257	0.3079	0.1315	-0.4553	0.2598	0.4201	0.4071	-0.3942	-0.0342	0.1215	-0.1444	-0.1705	-0.1294	0.0819	-0.0943	18.0519	-50.9859	31.1367
30	0.7071	0.0479	0.3942	2.2234	0.3891	3.283	0.1168	-0.1047	0.0342	-0.0791	-0.0176	0.3454	0.0534	-0.4213	-0.0992	-0.2371	-0.086	-0.0472	-0.1372	0.0474	-0.1419	18.902	-26.2883	40.4249
31	2.0802	-0.4657	1.0649	1.8156	-0.4361	3.1979	0.0523	0.0027	-0.0131	-0.407	-0.0506	0.2629	0.1203	-0.1299	-0.0018	0.0195	0.0166	-0.1158	-0.1979	0.0473	-0.2207	19.967	-6.3572	-14.7879
32	0.9521	0.2218	-0.3578	3.0729	-0.9541	2.9122	0.064	-0.0743	0.1329	-0.0383	0.0463	0.4678	0.0425	-0.3156	-0.1102	-0.2255	0.0013	-0.0848	-0.1614	0.0631	-0.1536	18.616	-6.4025	11.3526
33	2.5162	0.0786	-0.3542	2.0708	-0.1026	3.0464	-0.0573	0.3091	-0.3908	-0.5565	-0.0466	-0.2979	0.5936	0.5102	0.1039	0.1939	0.1369	0.0679	-0.0691	-0.0104	-0.1157	43.9223	-24.5935	-14.3459
34	0.8157	0.5224	0.432	3.6774	-0.0408	2.0802	0.0151	0.0803	-0.069	-0.3309	-0.0751	-0.5374	0.085	0.4881	0.06	-0.1838	0.0672	0.0704	-0.0049	0.0771	-0.1566	54.9057	-10.8436	5.1239
35	2.9266	1.2056	-0.5979	3.4125	0.1604	2.1835	-0.2104	0.1581	-0.6428	-0.0878	0.1076	0.1434	0.7934	-0.3438	0.1028	0.5909	-0.3074	0.1145	-0.2353	-0.0519	0.265	69.2461	-47.4545	170.9532
36	1.4669	-0.6865	-0.7568	3.2162	0.1749	2.1397	-0.1426	0.3121	-0.2175	-0.2248	0.0415	0.4246	0.5051	-0.4952	0.1011	0.1367	-0.3389	0.0427	-0.1459	-0.0933	-0.0243	62.7675	-23.9468	161.4293
37	2.1718	-0.3738	1.6999	5.8082	-1.9313	8.1193	0.5018	0.4315	-0.4754	-0.5348	-0.0214	0.6932	1.1834	0.3801	-0.4805	0.5418	0.1611	-0.0913	0.0794	-0.3367	0.0954	95.3994	-34.1328	114.1079
38	1.0405	-0.2874	-0.8342	1.7995	-1.4448	3.6335	0.0162	0.2385	-0.1668	-0.394	0.0901	0.2708	0.9952	-0.5576	-0.1063	0.4327	-0.329	0.075	-0.0515	-0.256	-0.0119	79.0743	-22.5527	130.1518
39	2.3958	-1.0402	-0.4742	2.7153	0.0348	1.4698	0.1027	0.144	-0.7179	0.0523	-0.2254	-0.2679	1.0062	0.8649	0.1226	0.8367	0.4056	0.0194	0.3202	-0.177	0.5511	115.8119	-37.6646	136.1756
40	1.447	0.3809	-0.739	3.4201	-1.111	2.729	-0.1884	0.066	-0.4072	-0.1449	-0.0953	-0.5781	0.5213	0.4329	0.2837	-0.0043	0.1065	0.1224	-0.1582	-0.0806	0.0411	111.6739	-13.2393	144.9977

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	4 - 187
2	X-RAY DIFFRACTION	2	A	188 - 387
3	X-RAY DIFFRACTION	3	B	4 - 187
4	X-RAY DIFFRACTION	4	B	188 - 387
5	X-RAY DIFFRACTION	5	C	4 - 187
6	X-RAY DIFFRACTION	6	C	188 - 387
7	X-RAY DIFFRACTION	7	D	4 - 187
8	X-RAY DIFFRACTION	8	D	188 - 387
9	X-RAY DIFFRACTION	9	E	4 - 187
10	X-RAY DIFFRACTION	10	E	188 - 387
11	X-RAY DIFFRACTION	11	F	4 - 187
12	X-RAY DIFFRACTION	12	F	188 - 387
13	X-RAY DIFFRACTION	13	G	4 - 187
14	X-RAY DIFFRACTION	14	G	188 - 387
15	X-RAY DIFFRACTION	15	H	4 - 187
16	X-RAY DIFFRACTION	16	H	188 - 387
17	X-RAY DIFFRACTION	17	I	4 - 187
18	X-RAY DIFFRACTION	18	I	188 - 387
19	X-RAY DIFFRACTION	19	J	4 - 187
20	X-RAY DIFFRACTION	20	J	188 - 387
21	X-RAY DIFFRACTION	21	K	4 - 187
22	X-RAY DIFFRACTION	22	K	188 - 387
23	X-RAY DIFFRACTION	23	L	4 - 187
24	X-RAY DIFFRACTION	24	L	188 - 387
25	X-RAY DIFFRACTION	25	M	4 - 187
26	X-RAY DIFFRACTION	26	M	188 - 387
27	X-RAY DIFFRACTION	27	N	4 - 187
28	X-RAY DIFFRACTION	28	N	188 - 387
29	X-RAY DIFFRACTION	29	O	4 - 187
30	X-RAY DIFFRACTION	30	O	188 - 387
31	X-RAY DIFFRACTION	31	P	4 - 187
32	X-RAY DIFFRACTION	32	P	188 - 387
33	X-RAY DIFFRACTION	33	Q	4 - 187
34	X-RAY DIFFRACTION	34	Q	188 - 387
35	X-RAY DIFFRACTION	35	R	4 - 187
36	X-RAY DIFFRACTION	36	R	188 - 387
37	X-RAY DIFFRACTION	37	S	4 - 187
38	X-RAY DIFFRACTION	38	S	188 - 387
39	X-RAY DIFFRACTION	39	T	4 - 187
40	X-RAY DIFFRACTION	40	T	188 - 387

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