PDB-4i5g: Crystal structure of Ralstonia sp. alcohol dehydrogenase mutant N...

ID or keywords:

Entry

Database: PDB / ID: 4i5g

Title

Crystal structure of Ralstonia sp. alcohol dehydrogenase mutant N15G, G37D, R38V, R39S, A86N, S88A

Components

Alclohol dehydrogenase/short-chain dehydrogenase

Keywords

OXIDOREDUCTASE / short-chain-dehydrogenases/reductases /

Rossmann fold / Ralstonia sp. /

alcohol dehydrogenase / RasADH / cosubstrate specificity /

NADH / S-phenylethanol

Function / homology

Function and homology information

oxidoreductase activity /

nucleotide binding
Similarity search - Function

Biological species

Ralstonia sp. (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.3 Å

Authors

Jarasch, A. / Lerchner, A. / Meining, W. / Schiefner, A. / Skerra, A.

Citation

Journal: Biotechnol.Bioeng. / Year: 2013
Title: Crystallographic analysis and structure-guided engineering of NADPH-dependent Ralstonia sp. Alcohol dehydrogenase toward NADH cosubstrate specificity.
Authors: Lerchner, A. / Jarasch, A. / Meining, W. / Schiefner, A. / Skerra, A.

History

Deposition	Nov 28, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 12, 2013	Provider: repository / Type: Initial release
Revision 1.1	Oct 9, 2013	Group: Database references
Revision 1.2	Sep 20, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4i5g.cif.gz	703 KB	Display	PDBx/mmCIF format
PDB format	pdb4i5g.ent.gz	586.4 KB	Display	PDB format
PDBx/mmJSON format	4i5g.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/i5/4i5g ftp://data.pdbj.org/pub/pdb/validation_reports/i5/4i5g	HTTPS FTP

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Related structure data

Related structure data	4i5dC 4i5eSC 4i5fC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4i5f-2 4i5f-1 4i5d-1 4bmn-d 4i5d-2 4bnm-1 4cv2-1 3gr6-d 3o38-d 6yur-1 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#13 - Jan 2001 Alcohol Dehydrogenase similarity (1) #90 - Jun 2007 Fatty Acid Synthase similarity (1) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: Alclohol dehydrogenase/short-chain dehydrogenase

B: Alclohol dehydrogenase/short-chain dehydrogenase

C: Alclohol dehydrogenase/short-chain dehydrogenase

D: Alclohol dehydrogenase/short-chain dehydrogenase

E: Alclohol dehydrogenase/short-chain dehydrogenase

F: Alclohol dehydrogenase/short-chain dehydrogenase

G: Alclohol dehydrogenase/short-chain dehydrogenase

H: Alclohol dehydrogenase/short-chain dehydrogenase

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

1

A: Alclohol dehydrogenase/short-chain dehydrogenase

B: Alclohol dehydrogenase/short-chain dehydrogenase

C: Alclohol dehydrogenase/short-chain dehydrogenase

D: Alclohol dehydrogenase/short-chain dehydrogenase

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

2

E: Alclohol dehydrogenase/short-chain dehydrogenase

F: Alclohol dehydrogenase/short-chain dehydrogenase

G: Alclohol dehydrogenase/short-chain dehydrogenase

H: Alclohol dehydrogenase/short-chain dehydrogenase

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

Unit cell

Length a, b, c (Å)	79.467, 122.136, 133.543
Angle α, β, γ (deg.)	90.000, 94.320, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS ensembles :

ID
1
2
3
4
5
6
7

#1: Protein	Alclohol dehydrogenase/short-chain dehydrogenase Mass: 28077.693 Da / Num. of mol.: 8 / Mutation: N15G, G37D, R38V, R39S, A86N, S88A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Ralstonia sp. (bacteria) / Strain: DSMZ 6428 / Gene: RasADH / Plasmid: pASK-IBA35plus / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: C0IR58
#2: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 633 / Source method: isolated from a natural source / Formula: H₂O

#1: Protein

Alclohol dehydrogenase/short-chain dehydrogenase

Mass: 28077.693 Da / Num. of mol.: 8 / Mutation: N15G, G37D, R38V, R39S, A86N, S88A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Ralstonia sp. (bacteria) / Strain: DSMZ 6428 / Gene: RasADH / Plasmid: pASK-IBA35plus / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: C0IR58

#2: Water

ChemComp-HOH / water /

Water

Mass: 18.015 Da / Num. of mol.: 633 / 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: 2.88 Å³/Da / Density % sol: 57.25 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 12% PEG2000, 50mM Hepes/NaOH, 100 mM LiCl, 5mM NAD+, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

BESSY

/ Beamline: 14.2 / Wavelength: 0.91841 Å

Detector

Type: RAYONIX MX-225 / Detector: CCD / Date: Jul 28, 2011

Radiation

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

Radiation wavelength

Wavelength: 0.91841 Å / Relative weight: 1

Reflection

Resolution: 2.3→30 Å / Num. all: 110660 / Num. obs: 110660 / % possible obs: 98.1 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / B_iso Wilson estimate: 34.693 Å² / R_merge(I) obs: 0.119 / Net I/σ(I): 7.63

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Highest resolution (Å)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. unique obs	% possible all
2.3-2.4		0.508	2.69	57102	13146	97.6
2.4-2.5		0.375	3.5	48469	11181	98
2.5-3		0.225	5.35	155945	36173	98.1
3-4		0.111	9.79	120550	28826	98.1
4-6		0.073	13.26	61524	14931	98.3
6-8		0.055	13.77	15770	3708	99.6
8-10		0.046	16.38	5608	1328	99.8
	10	0.043	16.91	5679	1367	95.3

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
REFMAC	5.6.0117	refinement
PDB_EXTRACT	3.11	data extraction
MAR345dtb		data collection
XDS		data reduction
PHASER		phasing

Refinement

Starting model: 4I5E

4i5e

Resolution: 2.3→29.9 Å / Cor.coef. F_o:F_c: 0.943 / Cor.coef. F_o:F_c free: 0.915 / WR_factor R_free: 0.264 / WR_factor R_work: 0.214 / Occupancy max: 1 / Occupancy min: 0.01 / FOM work R set: 0.7451 / SU B: 13.154 / SU ML: 0.166 / SU R Cruickshank DPI: 0.29 / SU R_free: 0.2385 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.29 / ESU R Free: 0.239 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : WITH TLS ADDED

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2718	5542	5 %	RANDOM
R_work	0.2204	105118	-	-
obs	0.223	110660	98.09 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso max: 185.08 Å² / B_iso mean: 30.187 Å² / B_iso min: 4.68 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.54 Å²	-0 Å²	1.79 Å²
2-	-	1.51 Å²	-0 Å²
3-	-	-	-1.79 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→29.9 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13960	0	0	633	14593

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.02	0.019	14136
X-RAY DIFFRACTION	r_angle_refined_deg	1.998	1.971	19176
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.36	5	1848
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.849	23.194	576
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.222	15	2336
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.519	15	128
X-RAY DIFFRACTION	r_chiral_restr	0.126	0.2	2320
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.021	10512

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	794	MEDIUM POSITIONAL	0.37	0.5
1	2	B	794	MEDIUM POSITIONAL	0.38	0.5
1	3	C	794	MEDIUM POSITIONAL	0.34	0.5
1	4	D	794	MEDIUM POSITIONAL	0.32	0.5
1	5	E	794	MEDIUM POSITIONAL	0.35	0.5
1	6	F	794	MEDIUM POSITIONAL	0.29	0.5
1	7	G	794	MEDIUM POSITIONAL	0.33	0.5
1	8	H	794	MEDIUM POSITIONAL	0.29	0.5
1	1	A	19	LOOSE POSITIONAL	0.8	5
1	2	B	19	LOOSE POSITIONAL	0.99	5
1	3	C	19	LOOSE POSITIONAL	1.18	5
1	4	D	19	LOOSE POSITIONAL	1.28	5
1	5	E	19	LOOSE POSITIONAL	0.71	5
1	6	F	19	LOOSE POSITIONAL	0.95	5
1	7	G	19	LOOSE POSITIONAL	0.91	5
1	8	H	19	LOOSE POSITIONAL	0.67	5
1	1	A	932	TIGHT THERMAL	3.24	0.5
1	2	B	932	TIGHT THERMAL	3.01	0.5
1	3	C	932	TIGHT THERMAL	3.51	0.5
1	4	D	932	TIGHT THERMAL	2.39	0.5
1	5	E	932	TIGHT THERMAL	2.26	0.5
1	6	F	932	TIGHT THERMAL	2.63	0.5
1	7	G	932	TIGHT THERMAL	7.84	0.5
1	8	H	932	TIGHT THERMAL	5.48	0.5
1	1	A	794	MEDIUM THERMAL	3.33	2
1	2	B	794	MEDIUM THERMAL	3.31	2
1	3	C	794	MEDIUM THERMAL	3.94	2
1	4	D	794	MEDIUM THERMAL	2.87	2
1	5	E	794	MEDIUM THERMAL	2.62	2
1	6	F	794	MEDIUM THERMAL	2.8	2
1	7	G	794	MEDIUM THERMAL	7.8	2
1	8	H	794	MEDIUM THERMAL	4.7	2
1	1	A	19	LOOSE THERMAL	2.91	10
1	2	B	19	LOOSE THERMAL	3.76	10
1	3	C	19	LOOSE THERMAL	3.52	10
1	4	D	19	LOOSE THERMAL	3.46	10
1	5	E	19	LOOSE THERMAL	7.51	10
1	6	F	19	LOOSE THERMAL	6.38	10
1	7	G	19	LOOSE THERMAL	3.4	10
1	8	H	19	LOOSE THERMAL	1.42	10
2	1	B	794	MEDIUM POSITIONAL	0.37	0.5
2	2	C	794	MEDIUM POSITIONAL	0.33	0.5
2	3	D	794	MEDIUM POSITIONAL	0.32	0.5
2	4	E	794	MEDIUM POSITIONAL	0.35	0.5
2	5	F	794	MEDIUM POSITIONAL	0.28	0.5
2	6	G	794	MEDIUM POSITIONAL	0.32	0.5
2	7	H	794	MEDIUM POSITIONAL	0.28	0.5
2	1	B	19	LOOSE POSITIONAL	1.01	5
2	2	C	19	LOOSE POSITIONAL	1.13	5
2	3	D	19	LOOSE POSITIONAL	1.26	5
2	4	E	19	LOOSE POSITIONAL	0.74	5
2	5	F	19	LOOSE POSITIONAL	0.96	5
2	6	G	19	LOOSE POSITIONAL	0.88	5
2	7	H	19	LOOSE POSITIONAL	0.69	5
2	1	B	932	TIGHT THERMAL	3.35	0.5
2	2	C	932	TIGHT THERMAL	3.83	0.5
2	3	D	932	TIGHT THERMAL	2.55	0.5
2	4	E	932	TIGHT THERMAL	2.49	0.5
2	5	F	932	TIGHT THERMAL	2.93	0.5
2	6	G	932	TIGHT THERMAL	7.44	0.5
2	7	H	932	TIGHT THERMAL	5.14	0.5
2	1	B	794	MEDIUM THERMAL	3.52	2
2	2	C	794	MEDIUM THERMAL	4.18	2
2	3	D	794	MEDIUM THERMAL	2.96	2
2	4	E	794	MEDIUM THERMAL	2.82	2
2	5	F	794	MEDIUM THERMAL	3.05	2
2	6	G	794	MEDIUM THERMAL	7.43	2
2	7	H	794	MEDIUM THERMAL	4.43	2
2	1	B	19	LOOSE THERMAL	3.46	10
2	2	C	19	LOOSE THERMAL	3.28	10
2	3	D	19	LOOSE THERMAL	3.38	10
2	4	E	19	LOOSE THERMAL	7.9	10
2	5	F	19	LOOSE THERMAL	6.17	10
2	6	G	19	LOOSE THERMAL	3.42	10
2	7	H	19	LOOSE THERMAL	1.26	10
3	1	C	794	MEDIUM POSITIONAL	0.33	0.5
3	2	D	794	MEDIUM POSITIONAL	0.31	0.5
3	3	E	794	MEDIUM POSITIONAL	0.34	0.5
3	4	F	794	MEDIUM POSITIONAL	0.3	0.5
3	5	G	794	MEDIUM POSITIONAL	0.31	0.5
3	6	H	794	MEDIUM POSITIONAL	0.27	0.5
3	1	C	19	LOOSE POSITIONAL	1.06	5
3	2	D	19	LOOSE POSITIONAL	1.21	5
3	3	E	19	LOOSE POSITIONAL	0.74	5
3	4	F	19	LOOSE POSITIONAL	1.09	5
3	5	G	19	LOOSE POSITIONAL	0.79	5
3	6	H	19	LOOSE POSITIONAL	0.66	5
3	1	C	932	TIGHT THERMAL	4.21	0.5
3	2	D	932	TIGHT THERMAL	2.81	0.5
3	3	E	932	TIGHT THERMAL	2.79	0.5
3	4	F	932	TIGHT THERMAL	3.35	0.5
3	5	G	932	TIGHT THERMAL	6.99	0.5
3	6	H	932	TIGHT THERMAL	4.74	0.5
3	1	C	794	MEDIUM THERMAL	4.43	2
3	2	D	794	MEDIUM THERMAL	3.06	2
3	3	E	794	MEDIUM THERMAL	3.03	2
3	4	F	794	MEDIUM THERMAL	3.37	2
3	5	G	794	MEDIUM THERMAL	7.07	2
3	6	H	794	MEDIUM THERMAL	4.09	2
3	1	C	19	LOOSE THERMAL	3.26	10
3	2	D	19	LOOSE THERMAL	3.15	10
3	3	E	19	LOOSE THERMAL	7.55	10
3	4	F	19	LOOSE THERMAL	6.68	10
3	5	G	19	LOOSE THERMAL	3.07	10
3	6	H	19	LOOSE THERMAL	1.53	10
4	1	D	794	MEDIUM POSITIONAL	0.29	0.5
4	2	E	794	MEDIUM POSITIONAL	0.32	0.5
4	3	F	794	MEDIUM POSITIONAL	0.29	0.5
4	4	G	794	MEDIUM POSITIONAL	0.34	0.5
4	5	H	794	MEDIUM POSITIONAL	0.25	0.5
4	1	D	19	LOOSE POSITIONAL	1.11	5
4	2	E	19	LOOSE POSITIONAL	0.7	5
4	3	F	19	LOOSE POSITIONAL	1.02	5
4	4	G	19	LOOSE POSITIONAL	0.98	5
4	5	H	19	LOOSE POSITIONAL	0.58	5
4	1	D	932	TIGHT THERMAL	3.27	0.5
4	2	E	932	TIGHT THERMAL	3.34	0.5
4	3	F	932	TIGHT THERMAL	3.93	0.5
4	4	G	932	TIGHT THERMAL	6.32	0.5
4	5	H	932	TIGHT THERMAL	4.17	0.5
4	1	D	794	MEDIUM THERMAL	3.3	2
4	2	E	794	MEDIUM THERMAL	3.41	2
4	3	F	794	MEDIUM THERMAL	3.8	2
4	4	G	794	MEDIUM THERMAL	6.53	2
4	5	H	794	MEDIUM THERMAL	3.62	2
4	1	D	19	LOOSE THERMAL	3.67	10
4	2	E	19	LOOSE THERMAL	7.05	10
4	3	F	19	LOOSE THERMAL	6.58	10
4	4	G	19	LOOSE THERMAL	3.38	10
4	5	H	19	LOOSE THERMAL	1.82	10
5	1	E	794	MEDIUM POSITIONAL	0.32	0.5
5	2	F	794	MEDIUM POSITIONAL	0.28	0.5
5	3	G	794	MEDIUM POSITIONAL	0.31	0.5
5	4	H	794	MEDIUM POSITIONAL	0.26	0.5
5	1	E	19	LOOSE POSITIONAL	0.63	5
5	2	F	19	LOOSE POSITIONAL	0.95	5
5	3	G	19	LOOSE POSITIONAL	0.88	5
5	4	H	19	LOOSE POSITIONAL	0.66	5
5	1	E	932	TIGHT THERMAL	3.89	0.5
5	2	F	932	TIGHT THERMAL	4.56	0.5
5	3	G	932	TIGHT THERMAL	5.68	0.5
5	4	H	932	TIGHT THERMAL	3.63	0.5
5	1	E	794	MEDIUM THERMAL	3.86	2
5	2	F	794	MEDIUM THERMAL	4.31	2
5	3	G	794	MEDIUM THERMAL	5.95	2
5	4	H	794	MEDIUM THERMAL	3.22	2
5	1	E	19	LOOSE THERMAL	6.66	10
5	2	F	19	LOOSE THERMAL	6.16	10
5	3	G	19	LOOSE THERMAL	4.16	10
5	4	H	19	LOOSE THERMAL	2.2	10
6	1	F	794	MEDIUM POSITIONAL	0.26	0.5
6	2	G	794	MEDIUM POSITIONAL	0.28	0.5
6	3	H	794	MEDIUM POSITIONAL	0.25	0.5
6	1	F	19	LOOSE POSITIONAL	0.94	5
6	2	G	19	LOOSE POSITIONAL	0.83	5
6	3	H	19	LOOSE POSITIONAL	0.63	5
6	1	F	932	TIGHT THERMAL	5.63	0.5
6	2	G	932	TIGHT THERMAL	4.63	0.5
6	3	H	932	TIGHT THERMAL	2.84	0.5
6	1	F	794	MEDIUM THERMAL	5.22	2
6	2	G	794	MEDIUM THERMAL	4.97	2
6	3	H	794	MEDIUM THERMAL	2.71	2
6	1	F	19	LOOSE THERMAL	4.99	10
6	2	G	19	LOOSE THERMAL	4.3	10
6	3	H	19	LOOSE THERMAL	1.36	10
7	1	G	794	MEDIUM POSITIONAL	0.23	0.5
7	1	G	19	LOOSE POSITIONAL	0.56	5
7	1	G	932	TIGHT THERMAL	2.62	0.5
7	1	G	794	MEDIUM THERMAL	3.04	2
7	1	G	19	LOOSE THERMAL	1.99	10

LS refinement shell

Resolution: 2.3→2.359 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.32	394	-
R_work	0.274	7530	-
all	-	7924	-
obs	-	-	97.37 %

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	2.4066	0.8333	0.1022	3.1084	-1.5018	3.9368	-0.1327	0.4285	-0.3631	-0.3045	0.1346	0.2796	0.5941	-0.4153	-0.0019	0.3415	-0.0952	0.0426	0.1497	-0.1433	0.3074	-35.9304	-29.3981	-54.5227
2	1.9552	-0.2231	-0.6634	4.2574	2.3708	4.5166	0.2231	-0.0304	-0.5074	-0.184	-0.0902	-0.1302	0.4624	0.0847	-0.1329	0.308	-0.0748	0.0027	0.0759	-0.0649	0.2572	-32.7613	-29.7684	-48.8061
3	2.4756	-0.7716	-0.4267	1.658	0.0902	1.851	-0.1247	0.1868	-0.3689	-0.0891	-0.0401	0.1397	0.3529	-0.2156	0.1648	0.1278	-0.0673	0.0327	0.0434	-0.0377	0.1367	-38.1028	-19.1504	-38.6154
4	51.9865	-0.8909	15.3079	0.5591	-0.3393	4.5246	-0.9571	-0.8789	1.1049	-0.2118	0.5774	0.6397	-0.2456	-0.3806	0.3797	0.4912	-0.5217	-0.12	0.9542	0.2816	0.9239	-42.3763	-3.6951	-53.8426
5	1.6891	-0.6065	0.1159	2.5962	-0.3635	3.1169	-0.1123	0.2507	-0.1973	-0.2094	0.0167	0.06	0.2633	-0.1393	0.0956	0.0648	-0.0486	0.0486	0.0561	-0.0547	0.0802	-29.4247	-10.98	-50.1626
6	2.9027	0.7136	0.4832	1.0262	0.4903	3.6426	-0.0545	-0.2321	-0.3297	0.0791	0.0001	0.051	0.2171	-0.1015	0.0545	0.0384	-0.0169	0.0542	0.0733	0.0109	0.131	-50.7846	-7.6461	-9.9733
7	6.7121	-1.8249	-2.6921	4.7268	1.9725	3.002	-0.2066	-0.2253	-0.9285	0.4872	-0.039	0.1566	0.6787	-0.0465	0.2455	0.2313	-0.0426	0.05	0.0186	0.0303	0.2701	-39.8802	-24.6077	-25.5803
8	2.7536	-0.5886	-0.5971	0.7865	-0.2757	1.9814	-0.0621	-0.0939	-0.046	0.1222	-0.043	0.0782	0.0621	-0.1659	0.105	0.0479	-0.0361	0.0114	0.0473	-0.0178	0.0337	-43.5162	-7.6974	-25.7265
9	1.3229	-5.462	-0.3765	22.6373	1.5933	0.1318	-0.3474	-0.1826	0.0101	0.6406	0.6214	-0.1844	0.1948	0.1044	-0.2741	1.5173	0.0307	-0.1524	0.7887	0.3055	0.6344	-24.0486	-14.8673	-15.1994
10	2.3233	0.2733	0.0998	0.3068	0.8741	2.9186	0.0478	-0.3081	-0.1024	0.0396	-0.0451	-0.0297	0.0969	0.0512	-0.0027	0.0106	-0.0154	0.0013	0.0733	0.0297	0.04	-33.1156	-1.1238	-18.6006
11	2.2953	0.4734	-0.3487	5.4518	0.4951	2.6366	-0.0221	0.0098	-0.0718	-0.0266	-0.0049	-0.5371	0.1061	0.4302	0.027	0.0964	-0.0253	0.0286	0.1297	-0.0129	0.0757	-7.2383	-0.3743	-58.9909
12	1.1705	0.1293	0.8318	0.7037	2.0249	6.9639	-0.0993	-0.0637	0.0828	-0.0434	0.0572	-0.0927	-0.0693	0.5262	0.0421	0.0862	-0.0214	0.0607	0.1954	0.0615	0.1213	-9.7828	7.3199	-44.4294
13	1.3034	0.6075	-0.8766	0.531	0.0267	2.3918	0.0093	0.0472	-0.0306	-0.1097	0.0287	0.0179	0.0219	0.1546	-0.038	0.1229	0.0195	-0.024	0.0437	-0.0326	0.0314	-19.8886	3.8356	-47.0062
14	8.967	3.8282	9.4662	2.1537	3.8625	10.061	0.4837	0.2039	0.3982	0.4907	-0.7724	-0.1716	0.6611	0.478	0.2888	0.4384	-0.115	0.0407	1.0463	0.2005	0.9809	-7.9069	-12.9628	-35.6042
15	1.5343	-0.1612	-0.8536	2.1285	-0.4718	2.4824	-0.0893	0.0366	-0.208	-0.0288	-0.052	-0.1822	0.1449	0.2999	0.1413	0.0529	-0.0073	0.0422	0.063	-0.0214	0.0806	-19.6794	-10.6542	-46.5174
16	5.1492	0.987	-1.9262	1.7275	-0.0991	3.8292	0.0927	-0.0947	0.3416	0.0672	-0.0529	0.16	-0.5409	-0.0108	-0.0398	0.1688	-0.057	-0.0218	0.0952	-0.0429	0.0864	-27.572	23.6178	-16.4689
17	9.9287	0.262	-7.1067	6.3681	0.891	37.6097	0.034	-0.2364	0.5148	0.2316	-0.04	-0.7593	-0.6471	0.9235	0.006	0.129	-0.116	-0.0261	0.1502	-0.044	0.1698	-12.8243	24.3667	-16.5285
18	1.3772	0.2425	-0.126	0.6736	0.1337	2.6096	0.0316	-0.1227	0.1196	0.0403	-0.0101	-0.0227	-0.3608	0.1088	-0.0215	0.0688	-0.0349	-0.0025	0.046	-0.0163	0.0311	-21.7199	12.9576	-29.3425
19	0.5688	-3.424	3.2666	21.7049	-20.788	19.9224	0.46	0.002	0.0289	-1.5496	0.3668	0.9335	1.4016	-0.1458	-0.8268	0.8947	-0.3631	0.4245	0.675	0.0356	1.1888	-42.1541	17.4046	-37.276
20	2.2396	0.5983	-0.1182	1.8122	-0.2457	1.5885	0.0206	0.0213	0.1428	0.0061	-0.1033	0.2249	-0.284	0.0797	0.0827	0.0533	-0.0172	-0.0177	0.0262	-0.0113	0.0402	-36.1938	7.8718	-24.4111
21	4.8515	2.1009	-0.0146	2.803	-0.8259	3.8211	-0.1154	0.4055	-0.215	-0.3505	0.0749	0.0729	0.3036	-0.2696	0.0405	0.2329	-0.074	0.0432	0.0964	-0.082	0.156	3.8458	33.2761	-47.9779
22	3.5204	0.2673	-0.6049	5.2237	0.9402	4.288	-0.0256	-0.1586	-0.6399	-0.0196	0.0463	0.1018	0.4822	-0.1061	-0.0207	0.2208	-0.0707	0.0469	0.0513	-0.0148	0.1963	3.3237	28.1684	-37.5447
23	2.4757	-0.8902	-0.4203	1.6386	-0.0737	1.7239	-0.0546	0.2025	-0.2747	-0.1127	-0.074	0.0842	0.2814	-0.125	0.1286	0.1107	-0.0491	0.0311	0.038	-0.0331	0.0694	0.7937	42.1293	-30.0926
24	6.2147	-4.216	-0.4794	10.3127	-3.6736	2.1844	0.6245	0.0809	-0.716	-1.9152	-0.5234	0.8311	0.7468	0.2399	-0.1011	0.8414	-0.2497	-0.1495	0.7611	0.0185	0.5979	-6.4327	57.3596	-43.7709
25	0.721	-0.534	0.4309	3.3112	-0.537	4.2224	-0.1636	0.1446	-0.2032	-0.2392	0.043	0.1151	0.2106	-0.3411	0.1207	0.1004	-0.0807	0.0671	0.0808	-0.068	0.0725	8.946	50.9912	-41.5906
26	5.6532	1.3691	0.8865	0.5424	-0.7762	4.836	0.0053	-0.3236	-0.0423	0.0365	-0.0725	-0.0268	-0.1678	0.0045	0.0672	0.0263	-0.0101	0.0195	0.1212	-0.0296	0.031	-7.8454	59.3329	-0.0017
27	2.607	-0.3842	0.0528	2.1205	1.0579	6.1825	0.0336	-0.2009	-0.4632	0.1104	-0.0387	0.0677	0.5097	-0.0893	0.005	0.0709	-0.0386	0.0459	0.0856	0.0083	0.1876	-15.0835	48.4819	-0.6622
28	1.741	-0.5595	-0.6959	1.7551	0.1279	1.6234	-0.0768	-0.1118	-0.1892	0.1087	-0.0227	0.0988	0.1319	-0.0885	0.0995	0.0408	-0.0316	0.011	0.0552	-0.0076	0.048	-4.0461	48.89	-16.1352
29	1.0185	-2.3485	-0.3476	5.575	0.9512	0.2637	-0.2171	0.0817	-0.1982	0.9676	-0.2742	0.771	0.3535	-0.1394	0.4913	1.0081	-0.1685	0.2298	0.6844	-0.0887	1.3084	14.8441	46.5946	-6.1955
30	2.163	-0.3699	0.5081	1.2874	0.2785	2.6527	0.0114	-0.3228	-0.1415	0.1737	-0.0172	0.1191	-0.0322	0.2534	0.0058	0.0284	-0.0247	0.0125	0.1032	0.0171	0.0167	5.6831	60.1365	-9.8467
31	7.5856	-2.9227	0.4959	13.9236	-1.5429	10.2382	0.214	0.764	-0.9033	-1.2079	-0.2222	0.0082	0.6354	-0.3109	0.0083	0.1382	-0.0152	0.0014	0.1098	-0.0868	0.1193	22.1171	53.8043	-56.1703
32	2.1255	0.7614	-1.2239	6.8513	0.8463	2.5772	0.0088	-0.2346	-0.2406	0.1134	-0.0775	-0.5766	-0.0164	0.5342	0.0687	0.0454	-0.0335	0.0335	0.1376	0.0077	0.1078	30.7002	57.222	-48.5734
33	3.0055	-0.4187	-0.5786	4.8599	2.4574	4.5826	-0.0425	-0.0328	0.0204	-0.067	0.0972	-0.6874	-0.1769	0.6011	-0.0547	0.1392	-0.1349	0.0315	0.1869	0.0079	0.134	33.8512	66.2492	-51.5321
34	0.895	0.2602	-0.1474	1.3001	0.127	2.7443	-0.0192	-0.0464	-0.0713	-0.1163	0.0268	-0.1804	-0.1788	0.3819	-0.0076	0.039	-0.0424	0.024	0.074	-0.0156	0.0417	22.5711	66.1822	-35.6955
35	3.056	-1.08	-1.5699	2.6671	-0.5051	1.7037	-0.2277	-0.2488	-0.1018	0.0594	-0.0021	-0.4048	-0.0059	0.397	0.2299	0.0618	-0.0553	0.0214	0.1505	0.0099	0.0904	19.9454	50.1996	-36.2779
36	4.6512	0.1925	-1.2505	2.2768	0.4401	2.7324	0.2423	-0.1397	0.6657	0.0158	-0.0294	0.17	-0.678	0.1592	-0.2128	0.2598	-0.0981	0.0291	0.139	-0.0654	0.1485	12.8486	85.2095	-8.3717
37	0.6105	-0.4335	-1.2047	0.992	-0.5781	8.3862	0.0765	-0.0937	0.2142	-0.1074	0.0474	-0.1696	-0.6445	0.2236	-0.1239	0.1772	-0.0838	-0.0183	0.1202	-0.0394	0.1189	18.0089	80.2628	-23.5431
38	1.2333	0.178	0.1593	0.671	-0.1806	2.9199	0.0342	-0.2659	0.0405	0.0789	0.0509	-0.0062	-0.304	0.1162	-0.085	0.0638	-0.0395	0.0108	0.1085	-0.028	0.0279	16.3522	70.7916	-18.153
39	27.1574	26.526	-42.9566	25.9094	-41.9571	67.9611	1.8721	1.8901	2.3597	1.8086	1.8672	2.2928	-2.9833	-2.9037	-3.7394	1.2704	0.1731	0.26	1.1036	0.4117	0.9699	-4.4763	73.2495	-30.8848
40	1.9144	0.1111	-0.8281	1.81	0.1088	1.7899	0.0244	-0.1092	0.1004	0.1258	-0.0901	0.247	-0.381	0.0418	0.0657	0.114	-0.0152	-0.0023	0.0316	-0.0267	0.0476	2.6272	69.0289	-15.5298

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 74
2	X-RAY DIFFRACTION	2	A	75 - 91
3	X-RAY DIFFRACTION	3	A	92 - 182
4	X-RAY DIFFRACTION	4	A	183 - 211
5	X-RAY DIFFRACTION	5	A	212 - 249
6	X-RAY DIFFRACTION	6	B	1 - 87
7	X-RAY DIFFRACTION	7	B	88 - 115
8	X-RAY DIFFRACTION	8	B	116 - 184
9	X-RAY DIFFRACTION	9	B	185 - 208
10	X-RAY DIFFRACTION	10	B	209 - 249
11	X-RAY DIFFRACTION	11	C	1 - 73
12	X-RAY DIFFRACTION	12	C	74 - 113
13	X-RAY DIFFRACTION	13	C	114 - 183
14	X-RAY DIFFRACTION	14	C	184 - 209
15	X-RAY DIFFRACTION	15	C	210 - 249
16	X-RAY DIFFRACTION	16	D	1 - 64
17	X-RAY DIFFRACTION	17	D	65 - 76
18	X-RAY DIFFRACTION	18	D	77 - 184
19	X-RAY DIFFRACTION	19	D	185 - 208
20	X-RAY DIFFRACTION	20	D	209 - 249
21	X-RAY DIFFRACTION	21	E	1 - 61
22	X-RAY DIFFRACTION	22	E	62 - 91
23	X-RAY DIFFRACTION	23	E	92 - 184
24	X-RAY DIFFRACTION	24	E	185 - 208
25	X-RAY DIFFRACTION	25	E	209 - 249
26	X-RAY DIFFRACTION	26	F	1 - 35
27	X-RAY DIFFRACTION	27	F	36 - 79
28	X-RAY DIFFRACTION	28	F	80 - 184
29	X-RAY DIFFRACTION	29	F	185 - 208
30	X-RAY DIFFRACTION	30	F	209 - 249
31	X-RAY DIFFRACTION	31	G	1 - 10
32	X-RAY DIFFRACTION	32	G	11 - 39
33	X-RAY DIFFRACTION	33	G	40 - 80
34	X-RAY DIFFRACTION	34	G	81 - 184
35	X-RAY DIFFRACTION	35	G	205 - 249
36	X-RAY DIFFRACTION	36	H	1 - 74
37	X-RAY DIFFRACTION	37	H	75 - 115
38	X-RAY DIFFRACTION	38	H	116 - 184
39	X-RAY DIFFRACTION	39	H	204 - 209
40	X-RAY DIFFRACTION	40	H	210 - 249

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