PDB-4olq: Crystal Structure of a Putative enoyl-CoA hydratase/isomerase fam...

ID or keywords:

Entry

Database: PDB / ID: 4olq

Title

Crystal Structure of a Putative enoyl-CoA hydratase/isomerase family protein from Hyphomonas neptunium

Components

Enoyl-CoA hydratase/isomerase family protein

Keywords

LYASE / Structural Genomics / PSI-Biology / New York Structural Genomics Research Consortium / NYSGRC / enoyl-CoA hydratase / isomerase

Function / homology

Function and homology information

fatty acid beta-oxidation / isomerase activity / lyase activity
Similarity search - Function

Biological species

Hyphomonas neptunium (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.7 Å

Authors

Szlachta, K. / Cooper, D.R. / Chapman, H.C. / Cymborowski, M.T. / Stead, M. / Hillerich, B. / Ahmed, M. / Bonanno, J.B. / Seidel, R. / Almo, S.C. ...

Citation

Journal: To be Published
Title: Crystal Structure of a Putative enoyl-CoA hydratase/isomerase family protein from Hyphomonas neptunium
Authors: Szlachta, K. / Cooper, D.R. / Chapman, H.C. / Cymborowski, M.T. / Stead, M. / Hillerich, B. / Ahmed, M. / Bonanno, J.B. / Seidel, R. / Almo, S.C. / Minor, W.

History

Deposition	Jan 24, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 12, 2014	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2017	Group: Refinement description / Category: software
Revision 1.2	Apr 13, 2022	Group: Database references / Derived calculations / Structure summary Category: audit_author / citation_author ...audit_author / citation_author / database_2 / struct_conn / struct_ref_seq_dif / struct_site Item: _audit_author.identifier_ORCID / _citation_author.identifier_ORCID ..._audit_author.identifier_ORCID / _citation_author.identifier_ORCID / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3	Nov 27, 2024	Group: Data collection / Refinement description / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4olq.cif.gz	302.6 KB	Display	PDBx/mmCIF format
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Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ol/4olq ftp://data.pdbj.org/pub/pdb/validation_reports/ol/4olq	HTTPS FTP

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Related structure data

Related structure data	5c9gC C: citing same article (ref.)
Similar structure data	5c9g-2 5c9g-1 6jqf-d 2ht1-d 1t6x-d 1ruo-d 2j5t-3 4yeb-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: NYSGRC-028317

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#154 - Oct 2012 Citric Acid Cycle similarity (1) #21 - Sep 2001 Antibodies similarity (1) #137 - May 2011 Cytochrome bc1 similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1)

Deposited unit

A: Enoyl-CoA hydratase/isomerase family protein

B: Enoyl-CoA hydratase/isomerase family protein

C: Enoyl-CoA hydratase/isomerase family protein

D: Enoyl-CoA hydratase/isomerase family protein

E: Enoyl-CoA hydratase/isomerase family protein

F: Enoyl-CoA hydratase/isomerase family protein

hetero molecules

183 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Enoyl-CoA hydratase/isomerase family protein

B: Enoyl-CoA hydratase/isomerase family protein

C: Enoyl-CoA hydratase/isomerase family protein

hetero molecules

defined by author&software
91.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: Enoyl-CoA hydratase/isomerase family protein

E: Enoyl-CoA hydratase/isomerase family protein

F: Enoyl-CoA hydratase/isomerase family protein

hetero molecules

defined by author&software
91.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	62.595, 122.390, 210.232
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	SER	SER	TYR	TYR	A	A	0 - 259	22 - 281
2	1	SER	SER	TYR	TYR	B	B	0 - 259	22 - 281
1	2	LEU	LEU	TYR	TYR	A	A	3 - 259	25 - 281
2	2	LEU	LEU	TYR	TYR	C	C	3 - 259	25 - 281
1	3	VAL	VAL	ARG	ARG	A	A	-11 - 260	11 - 282
2	3	VAL	VAL	ARG	ARG	D	D	-11 - 260	11 - 282
1	4	VAL	VAL	ARG	ARG	A	A	-11 - 260	11 - 282
2	4	VAL	VAL	ARG	ARG	E	E	-11 - 260	11 - 282
1	5	GLN	GLN	TYR	TYR	A	A	-1 - 259	21 - 281
2	5	GLN	GLN	TYR	TYR	F	F	-1 - 259	21 - 281
1	6	LEU	LEU	TYR	TYR	B	B	3 - 259	25 - 281
2	6	LEU	LEU	TYR	TYR	C	C	3 - 259	25 - 281
1	7	SER	SER	TYR	TYR	B	B	0 - 259	22 - 281
2	7	SER	SER	TYR	TYR	D	D	0 - 259	22 - 281
1	8	SER	SER	TYR	TYR	B	B	0 - 259	22 - 281
2	8	SER	SER	TYR	TYR	E	E	0 - 259	22 - 281
1	9	SER	SER	TYR	TYR	B	B	0 - 259	22 - 281
2	9	SER	SER	TYR	TYR	F	F	0 - 259	22 - 281
1	10	LEU	LEU	TYR	TYR	C	C	3 - 259	25 - 281
2	10	LEU	LEU	TYR	TYR	D	D	3 - 259	25 - 281
1	11	LEU	LEU	TYR	TYR	C	C	3 - 259	25 - 281
2	11	LEU	LEU	TYR	TYR	E	E	3 - 259	25 - 281
1	12	LEU	LEU	TYR	TYR	C	C	3 - 259	25 - 281
2	12	LEU	LEU	TYR	TYR	F	F	3 - 259	25 - 281
1	13	VAL	VAL	ARG	ARG	D	D	-11 - 260	11 - 282
2	13	VAL	VAL	ARG	ARG	E	E	-11 - 260	11 - 282
1	14	GLN	GLN	TYR	TYR	D	D	-1 - 259	21 - 281
2	14	GLN	GLN	TYR	TYR	F	F	-1 - 259	21 - 281
1	15	GLN	GLN	TYR	TYR	E	E	-1 - 259	21 - 281
2	15	GLN	GLN	TYR	TYR	F	F	-1 - 259	21 - 281

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

Details

two trimers are in the asymmetric unit

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Enoyl-CoA hydratase/isomerase family protein Mass: 30233.537 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Hyphomonas neptunium (bacteria) / Strain: ATCC 15444 / Gene: HNE_1107 / Plasmid: pSGC-His / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) RIL / References: UniProt: Q0C365, enoyl-CoA hydratase

#1: Protein

Enoyl-CoA hydratase/isomerase family protein

Mass: 30233.537 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Hyphomonas neptunium (bacteria) / Strain: ATCC 15444 / Gene: HNE_1107 / Plasmid: pSGC-His / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3) RIL / References: UniProt: Q0C365, enoyl-CoA hydratase

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Non-polymers , 6 types, 70 molecules

#2: Chemical	ChemComp-UNL / UNKNOWN LIGAND Num. of mol.: 8 / Source method: obtained synthetically
#3: Chemical	ChemComp-MLT / D-MALATE / (2R)-2-HYDROXYBUTANEDIOIC ACID / 2-HYDROXY-SUCCINIC ACID Mass: 134.087 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₆O₅
#4: Chemical	ChemComp-P6G / HEXAETHYLENE GLYCOL / POLYETHYLENE GLYCOL PEG400 Mass: 282.331 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₂H₂₆O₇ / Comment: precipitant*YM
#5: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#6: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 56 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.22 Å³/Da / Density % sol: 44.59 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 0.15 M Malic acid, 20% w/v PEG 3350, equilibrated against 1.5 M NaCl, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Nov 16, 2013 / Details: beryllium lenses

Radiation

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

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 2.56→50 Å / Num. obs: 52687 / % possible obs: 99.5 % / Redundancy: 5.2 % / R_merge(I) obs: 0.142 / Χ²: 2.111 / Net I/σ(I): 5.2

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	Diffraction-ID	% possible all
2.56-2.6	4.4	0.95	2550	0.769	1	96.5
2.6-2.65	4.7		2534	1.096	1	98.8
2.65-2.7	4.9	0.815	2565	7.821	1	98.1
2.7-2.76	5.1	0.811	2579	0.754	1	99.1
2.76-2.82	5.1	0.667	2592	0.751	1	99.3
2.82-2.88	5.3	0.629	2582	0.772	1	99.3
2.88-2.96	5.2	0.495	2614	0.822	1	99.7
2.96-3.04	5.3	0.447	2602	0.873	1	99.7
3.04-3.12	5.3	0.371	2642	0.89	1	99.8
3.12-3.23	5.4	0.28	2577	0.959	1	99.9
3.23-3.34	5.4	0.225	2649	1.041	1	100
3.34-3.47	5.4	0.281	2633	2.427	1	100
3.47-3.63	5.5	0.157	2630	1.315	1	100
3.63-3.82	5.5	0.182	2638	2.378	1	100
3.82-4.06	5.4	0.159	2657	2.759	1	100
4.06-4.38	5.4	0.085	2666	1.959	1	99.8
4.38-4.82	5.4	0.079	2666	2.297	1	99.9
4.82-5.51	5.4	0.085	2690	2.327	1	99.9
5.51-6.94	5.3	0.077	2742	2.355	1	100
6.94-50	5	0.054	2879	7.77	1	99.8

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
MOLREP		phasing
REFMAC	5.8.0049	refinement
PDB_EXTRACT	3.14	data extraction
MD2		data collection
HKL-3000		data reduction
HKL-3000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.7→50 Å / Cor.coef. F_o:F_c: 0.947 / Cor.coef. F_o:F_c free: 0.932 / WR_factor R_free: 0.2329 / WR_factor R_work: 0.2026 / FOM work R set: 0.688 / SU B: 40.798 / SU ML: 0.36 / SU R_free: 0.374 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.374 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2613	2282	5.1 %	RANDOM
R_work	0.23	-	-	-
obs	0.2316	45118	99.46 %	-

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: 100.61 Å² / B_iso mean: 14.735 Å² / B_iso min: 2.01 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-4.14 Å²	0 Å²	0 Å²
2-	-	0.15 Å²	0 Å²
3-	-	-	4 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11456	0	73	56	11585

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.019	11717
X-RAY DIFFRACTION	r_bond_other_d	0.007	0.02	11318
X-RAY DIFFRACTION	r_angle_refined_deg	1.496	1.969	15901
X-RAY DIFFRACTION	r_angle_other_deg	1.258	3	25896
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.615	5	1591
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.27	23.65	400
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.953	15	1741
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.3	15	74
X-RAY DIFFRACTION	r_chiral_restr	0.075	0.2	1856
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.021	13462
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	2518
X-RAY DIFFRACTION	r_mcbond_it	0.813	1.447	6382
X-RAY DIFFRACTION	r_mcbond_other	0.813	1.447	6381
X-RAY DIFFRACTION	r_mcangle_it	1.378	2.17	7967

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	13835	0.08
1	2	B	13835	0.08
2	1	A	13711	0.09
2	2	C	13711	0.09
3	1	A	14864	0.05
3	2	D	14864	0.05
4	1	A	14558	0.09
4	2	E	14558	0.09
5	1	A	13619	0.09
5	2	F	13619	0.09
6	1	B	13830	0.08
6	2	C	13830	0.08
7	1	B	13929	0.08
7	2	D	13929	0.08
8	1	B	14273	0.06
8	2	E	14273	0.06
9	1	B	13655	0.08
9	2	F	13655	0.08
10	1	C	13845	0.09
10	2	D	13845	0.09
11	1	C	14062	0.09
11	2	E	14062	0.09
12	1	C	14241	0.06
12	2	F	14241	0.06
13	1	D	14554	0.09
13	2	E	14554	0.09
14	1	D	13708	0.09
14	2	F	13708	0.09
15	1	E	13981	0.08
15	2	F	13981	0.08

LS refinement shell

Resolution: 2.7→2.77 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.428	171	-
R_work	0.348	3081	-
all	-	3252	-
obs	-	-	99.21 %

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	25.7514	6.7362	-0.8468	4.0292	1.1711	0.8911	0.0134	0.7873	-0.3594	0.4936	-0.1523	0.0981	0.2323	-0.2446	0.1388	0.7098	-0.0271	-0.0389	1.0052	0.018	0.1584	19.078	-24.58	1.016
2	1.6305	0.0036	-0.4084	2.0278	0.6699	1.178	0.007	0.1129	-0.0723	-0.0878	0.0797	-0.1244	-0.0144	0.2275	-0.0868	0.2871	-0.0033	0.0279	1.0346	0.0028	0.0186	-3.046	-25.7	11.617
3	2.0121	1.0269	1.0276	1.9425	0.3851	1.4944	0.0549	0.066	0.1496	0.0142	-0.0811	0.0886	-0.1662	0.1526	0.0263	0.275	0.027	0.0273	0.9165	0.0127	0.0214	-12.818	-17.033	15.629
4	4.9942	1.6628	-0.3527	7.2676	-6.0438	13.7417	0.5337	0.2106	-0.3143	1.0363	0.123	-0.6148	-0.077	0.2467	-0.6566	0.4078	0.1394	-0.125	0.8845	-0.1283	0.276	-3.553	-10.663	36.074
5	5.3349	-7.1113	-2.3449	24.9767	4.5241	1.6151	0.4539	0.3457	0.3686	-1.0522	-0.451	-0.1394	-0.2165	-0.0601	-0.0029	0.2421	-0.1566	0.0165	0.7544	0.1377	0.2749	1.239	5.838	25.863
6	38.8818	29.2578	47.7696	22.0501	35.9611	58.7025	-0.0734	-0.3863	0.2939	-0.113	-0.4021	0.4141	-0.0608	-0.5151	0.4755	0.6401	0.074	-0.1933	1.1068	-0.1744	1.4806	-52.548	-40.842	24.966
7	3.0232	-0.1992	-0.8944	3.334	-0.9409	3.3198	-0.2683	0.1122	-0.5336	-0.0825	0.1304	0.2679	0.2923	-0.3876	0.1378	0.36	-0.1078	0.0273	0.8841	0.044	0.1531	-45.138	-37.406	24.933
8	1.384	0.3196	-0.7005	0.3004	0.0197	1.4569	-0.2678	-0.0972	-0.2974	-0.0072	0.1108	0.032	0.0312	-0.1629	0.157	0.4369	-0.0546	0.0393	1.0641	0.0501	0.1304	-40.648	-30.945	28.315
9	0.8063	0.6944	0.3217	0.7408	-0.4275	3.8219	-0.0644	-0.0269	0.007	0.0148	0.0409	0.0027	-0.2381	0.006	0.0236	0.2897	-0.0098	-0.0012	0.9085	0.0091	0.0038	-35.088	-18.239	28.969
10	3.8792	-1.1163	0.5614	1.1158	-0.6206	1.2457	-0.2309	0.048	-0.4839	-0.135	-0.0435	-0.0607	0.0166	0.1137	0.2744	0.3628	-0.0133	0.0799	0.8574	0.0657	0.172	-21.347	-39.093	16.318
11	4.3909	2.2337	-0.7334	2.7594	-0.1125	1.0603	0.2131	-0.0535	0.1441	-0.0649	-0.0289	-0.003	-0.4593	-0.0529	-0.1843	0.3934	0.0027	0.0372	0.7576	-0.0387	0.0553	-26.143	5.345	42.966
12	6.4467	3.1287	4.5974	1.6294	1.8051	6.537	0.1061	0.7857	-0.5326	0.227	0.2154	-0.3008	-0.2991	0.8284	-0.3215	0.5306	-0.0159	-0.0415	1.0502	-0.043	0.2148	-11.724	1.285	41.784
13	1.9264	0.3006	-0.8411	1.2944	-0.4562	0.9416	-0.0082	0.3517	0.1333	-0.0333	0.0347	-0.0131	-0.1302	-0.1893	-0.0265	0.4035	-0.025	-0.047	1.0071	0.0106	0.0161	-23.583	-3.981	30.329
14	8.0477	2.7535	-4.1788	7.4733	-5.5429	11.5301	0.3891	-0.8856	0.0306	0.1192	-0.1428	-0.0207	-0.077	0.6319	-0.2464	0.2345	-0.0097	-0.0564	0.7532	-0.0086	0.0305	-29.009	-23.106	44.156
15	18.7484	3.1242	2.5677	1.6764	1.3509	3.6354	-0.0684	-0.6995	-0.091	0.0604	-0.1835	0.4937	-0.2181	-0.335	0.2518	0.2903	0.0321	0.0537	0.8504	0.0031	0.2376	-50.097	-15.84	47.125
16	3.1839	-0.2008	-1.7668	0.0349	0.2462	2.0194	0.1522	-0.5364	0.0915	-0.0012	-0.051	-0.0014	-0.0259	0.2148	-0.1012	0.3705	-0.0581	0.0529	1.291	-0.1181	0.1667	-56.229	-22.508	100.561
17	2.9879	0.8641	0.031	5.1574	-0.2341	0.0583	0.095	-0.2485	-0.0768	-0.0996	-0.0892	0.1745	0.0497	-0.203	-0.0058	0.2629	-0.0187	0.0272	1.1587	-0.0253	0.0241	-46.455	-29.2	94.016
18	2.9391	-0.3346	0.2877	1.9347	0.1677	0.2356	0.0494	-0.1883	0.2146	0.1483	-0.1294	-0.13	0.0324	-0.1637	0.0799	0.3502	-0.0203	0.0104	1.2138	-0.0876	0.0492	-34.29	-23.25	91.423
19	4.7423	1.1573	1.2113	3.994	3.1814	8.5057	-0.1305	-0.0896	0.1554	-0.0235	0.184	0.4271	0.6297	-0.3579	-0.0536	0.2947	0.0215	-0.1278	0.8701	0.02	0.125	-42.449	-13.023	74.406
20	4.8813	-0.6996	-4.9961	10.6299	5.444	8.3636	0.019	-0.0972	0.8357	-0.4829	0.6083	0.369	-0.3783	0.0386	-0.6273	0.1975	0.1292	-0.1649	0.9563	-0.065	0.3632	-48.7	0.341	74.066
21	6.2477	-8.0089	5.2793	12.6159	-12.0913	16.5549	0.1984	0.512	0.1323	-0.3556	-0.6549	-0.2994	0.4819	0.379	0.4566	0.4369	0.0375	0.0063	0.9085	-0.0668	0.2527	9.615	-48.969	85.428
22	2.832	-0.0647	-1.3163	0.3548	0.7187	1.9692	-0.1416	-0.0431	-0.438	-0.0318	0.0213	-0.0374	0.0053	-0.0524	0.1204	0.3713	0.0501	0.0292	1.0653	-0.0662	0.0797	-2.193	-36.029	77.152
23	0.4844	-0.3257	-0.6511	1.5854	-0.6922	1.8637	-0.0289	-0.018	-0.0468	0.0011	-0.0076	0.0573	0.0268	0.2613	0.0365	0.3055	0.0186	-0.0168	1.116	-0.0524	0.0105	-10.099	-23.904	78.003
24	3.6635	1.3148	1.9829	1.9063	1.6954	2.2953	0.1152	-0.0163	-0.1838	-0.1097	-0.2991	0.05	0.2104	-0.1278	0.1838	0.4258	-0.0073	0.0445	1.0512	-0.0826	0.1078	-25.91	-38.41	84.444
25	8.9467	-2.0854	-2.8104	7.6526	-3.3549	4.415	-0.3771	-1.0384	-1.2071	0.6687	0.0133	0.9026	0.6315	0.3829	0.3638	0.6492	-0.0652	0.2708	1.034	-0.025	0.391	-29.376	-47.157	99.032
26	7.2011	42.1661	0.1858	247.663	1.1324	0.0421	0.149	-0.1204	1.1177	-0.1387	-0.3322	6.5375	-0.0767	0.1065	0.1832	1.464	-0.0656	-0.1936	2.1332	-0.0941	0.9681	-23.395	16.28	59.657
27	6.449	-2.1966	-1.4411	3.0636	1.557	2.5275	-0.0843	-0.1586	0.3458	0.1265	-0.0311	-0.0351	-0.2683	0.1125	0.1155	0.4058	0.0172	-0.0451	0.7111	-0.0826	0.0517	-21.103	5.014	63.116
28	62.7903	32.3379	19.3556	23.0832	14.3673	16.6543	-0.2937	-3.6303	-0.5219	-0.734	-0.4127	0.0939	1.1537	-0.8893	0.7063	0.6185	0.0833	0.0703	1.3005	0.0426	0.1658	-41.596	6.748	65.971
29	2.6906	0.7047	0.0952	0.3572	0.1677	1.4621	-0.1716	-0.3208	0.2076	-0.0496	0.0627	0.0827	-0.1244	-0.0168	0.109	0.3658	0.0832	-0.0392	1.0093	-0.1133	0.0389	-27.391	-3.614	73.522
30	5.9674	2.3071	-0.3057	2.8134	-1.1455	2.8488	0.0287	0.2046	-0.0094	-0.0483	-0.0117	-0.1141	-0.0762	-0.0284	-0.0169	0.2864	0.0251	-0.0166	0.8479	-0.0826	0.0202	-7.806	-17.942	59.911

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	-11 - 2
2	X-RAY DIFFRACTION	2	A	3 - 145
3	X-RAY DIFFRACTION	3	A	146 - 213
4	X-RAY DIFFRACTION	4	A	214 - 244
5	X-RAY DIFFRACTION	5	A	245 - 260
6	X-RAY DIFFRACTION	6	B	0 - 5
7	X-RAY DIFFRACTION	7	B	6 - 42
8	X-RAY DIFFRACTION	8	B	43 - 135
9	X-RAY DIFFRACTION	9	B	136 - 184
10	X-RAY DIFFRACTION	10	B	185 - 260
11	X-RAY DIFFRACTION	11	C	2 - 56
12	X-RAY DIFFRACTION	12	C	57 - 98
13	X-RAY DIFFRACTION	13	C	99 - 212
14	X-RAY DIFFRACTION	14	C	213 - 236
15	X-RAY DIFFRACTION	15	C	237 - 260
16	X-RAY DIFFRACTION	16	D	-11 - 23
17	X-RAY DIFFRACTION	17	D	24 - 83
18	X-RAY DIFFRACTION	18	D	84 - 197
19	X-RAY DIFFRACTION	19	D	198 - 230
20	X-RAY DIFFRACTION	20	D	231 - 260
21	X-RAY DIFFRACTION	21	E	-11 - 4
22	X-RAY DIFFRACTION	22	E	5 - 83
23	X-RAY DIFFRACTION	23	E	84 - 190
24	X-RAY DIFFRACTION	24	E	191 - 240
25	X-RAY DIFFRACTION	25	E	241 - 260
26	X-RAY DIFFRACTION	26	F	-1 - 4
27	X-RAY DIFFRACTION	27	F	5 - 62
28	X-RAY DIFFRACTION	28	F	63 - 75
29	X-RAY DIFFRACTION	29	F	76 - 198
30	X-RAY DIFFRACTION	30	F	199 - 260

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