PDB-4cr6: Crystal structure of the N-acetyl-D-mannosamine dehydrogenase wit...

ID or keywords:

Entry

Database: PDB / ID: 4cr6

Title

Crystal structure of the N-acetyl-D-mannosamine dehydrogenase without substrates

Components

N-ACYLMANNOSAMINE 1-DEHYDROGENASE

Keywords

OXIDOREDUCTASE / N-ACETYL-D-MANNOSAMINE DEHYDROGENASE / SHORT-CHAIN DEHYDROGENASE/REDUCTASE / SUBSTRATE SELECTIVITY

Function / homology

Function and homology information

N-acylmannosamine 1-dehydrogenase / N-acylmannosamine 1-dehydrogenase activity
Similarity search - Function

Biological species

FLAVOBACTERIUM SP. 141-8 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Gil-Ortiz, F. / Sola-Carvajal, A. / Garcia-Carmona, F. / Sanchez-Ferrer, A. / Rubio, V.

Citation

Journal: Biochem.J. / Year: 2014
Title: Crystal Structures and Functional Studies Clarify Substrate Selectivity and Catalytic Residues for the Unique Orphan Enzyme N-Acetyl-D-Mannosamine Dehydrogenase.
Authors: Sola-Carvajal, A. / Gil-Ortiz, F. / Garcia-Carmona, F. / Rubio, V. / Sanchez-Ferrer, A.

History

Deposition	Feb 25, 2014	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 9, 2014	Provider: repository / Type: Initial release
Revision 1.1	Sep 3, 2014	Group: Database references / Other
Revision 1.2	Jul 29, 2020	Group: Advisory / Data collection ...Advisory / Data collection / Derived calculations / Other / Structure summary Category: chem_comp / database_PDB_caveat ...chem_comp / database_PDB_caveat / entity / pdbx_chem_comp_identifier / pdbx_database_status / pdbx_entity_nonpoly / struct_site / struct_site_gen Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_database_status.status_code_sf / _pdbx_entity_nonpoly.name Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.3	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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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Validation report

Summary document	4cr6_validation.pdf.gz	472.9 KB	Display	wwPDB validaton report
Full document	4cr6_full_validation.pdf.gz	485.2 KB	Display
Data in XML	4cr6_validation.xml.gz	38.4 KB	Display
Data in CIF	4cr6_validation.cif.gz	53.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cr/4cr6 ftp://data.pdbj.org/pub/pdb/validation_reports/cr/4cr6	HTTPS FTP

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Related structure data

Related structure data	4cr7C 4cr8C 2d1yS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4cr7-1 4cr7-4 4cr7-3 4cr7-8 4cr7-5 4cr8-2 4cr7-9 4cr7-6 4cr7-7 4cr7-2 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	#188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (3) #216 - Dec 2017 Biodegradable Plastic similarity (3) #90 - Jun 2007 Fatty Acid Synthase similarity (3) #77 - May 2006 Glucose Oxidase similarity (3) #247 - Jul 2020 Myelin-associated Glycoprotein similarity (1) #74 - Feb 2006 alpha-Amylase similarity (1) #83 - Nov 2006 Fibrin similarity (1)

Deposited unit

A: N-ACYLMANNOSAMINE 1-DEHYDROGENASE

B: N-ACYLMANNOSAMINE 1-DEHYDROGENASE

C: N-ACYLMANNOSAMINE 1-DEHYDROGENASE

D: N-ACYLMANNOSAMINE 1-DEHYDROGENASE

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	59.255, 59.062, 74.206
Angle α, β, γ (deg.)	81.13, 73.29, 79.25
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D

NCS domain segments:

Ens-ID: 1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	GLY	GLY	MET	MET	3	A	A	11 - 45	11 - 45
2	1	GLY	GLY	MET	MET	3	B	B	11 - 45	11 - 45
3	1	GLY	GLY	MET	MET	3	C	C	11 - 45	11 - 45
4	1	GLY	GLY	MET	MET	3	D	D	11 - 45	11 - 45
1	2	ASP	ASP	GLY	GLY	4	A	A	46 - 86	46 - 86
2	2	ASP	ASP	GLY	GLY	4	B	B	46 - 86	46 - 86
3	2	ASP	ASP	GLY	GLY	4	C	C	46 - 86	46 - 86
4	2	ASP	ASP	GLY	GLY	4	D	D	46 - 86	46 - 86
1	3	GLY	GLY	ASN	ASN	3	A	A	87 - 119	87 - 119
2	3	GLY	GLY	ASN	ASN	3	B	B	87 - 119	87 - 119
3	3	GLY	GLY	ASN	ASN	3	C	C	87 - 119	87 - 119
4	3	GLY	GLY	ASN	ASN	3	D	D	87 - 119	87 - 119
1	4	THR	THR	ARG	ARG	3	A	A	121 - 128	121 - 128
2	4	THR	THR	ARG	ARG	3	B	B	121 - 128	121 - 128
3	4	THR	THR	ARG	ARG	3	C	C	121 - 128	121 - 128
4	4	THR	THR	ARG	ARG	3	D	D	121 - 128	121 - 128
1	5	ALA	ALA	ALA	ALA	3	A	A	129 - 146	129 - 146
2	5	ALA	ALA	ALA	ALA	3	B	B	129 - 146	129 - 146
3	5	ALA	ALA	ALA	ALA	3	C	C	129 - 146	129 - 146
4	5	ALA	ALA	ALA	ALA	3	D	D	129 - 146	129 - 146
1	6	ARG	ARG	PRO	PRO	3	A	A	147 - 198	147 - 198
2	6	ARG	ARG	PRO	PRO	3	B	B	147 - 198	147 - 198
3	6	ARG	ARG	PRO	PRO	3	C	C	147 - 198	147 - 198
4	6	ARG	ARG	PRO	PRO	3	D	D	147 - 198	147 - 198
1	7	VAL	VAL	GLU	GLU	3	A	A	199 - 215	199 - 215
2	7	VAL	VAL	GLU	GLU	3	B	B	199 - 215	199 - 215
3	7	VAL	VAL	GLU	GLU	3	C	C	199 - 215	199 - 215
4	7	VAL	VAL	GLU	GLU	3	D	D	199 - 215	199 - 215
1	8	GLN	GLN	GLY	GLY	3	A	A	216 - 227	216 - 227
2	8	GLN	GLN	GLY	GLY	3	B	B	216 - 227	216 - 227
3	8	GLN	GLN	GLY	GLY	3	C	C	216 - 227	216 - 227
4	8	GLN	GLN	GLY	GLY	3	D	D	216 - 227	216 - 227
1	9	LEU	LEU	ALA	ALA	3	A	A	228 - 233	228 - 233
2	9	LEU	LEU	ALA	ALA	3	B	B	228 - 233	228 - 233
3	9	LEU	LEU	ALA	ALA	3	C	C	228 - 233	228 - 233
4	9	LEU	LEU	ALA	ALA	3	D	D	228 - 233	228 - 233
1	10	THR	THR	ARG	ARG	3	A	A	234 - 267	234 - 267
2	10	THR	THR	ARG	ARG	3	B	B	234 - 267	234 - 267
3	10	THR	THR	ARG	ARG	3	C	C	234 - 267	234 - 267
4	10	THR	THR	ARG	ARG	3	D	D	234 - 267	234 - 267
1	11	GLU	GLU	ARG	ARG	3	A	A	268 - 271	268 - 271
2	11	GLU	GLU	ARG	ARG	3	B	B	268 - 271	268 - 271
3	11	GLU	GLU	ARG	ARG	3	C	C	268 - 271	268 - 271
4	11	GLU	GLU	ARG	ARG	3	D	D	268 - 271	268 - 271

NCS oper:

ID	Code	Matrix	Vector
1	given	(-1, 0.007452, 0.000862), (-0.000749, -1, 0.004132), (0.000859, 0.004133, 1)	40.29, 14.29, -0.07727
2	given	(-0.1872, -0.9823, 0.001515), (-0.9823, 0.1872, -0.002177), (0.001855, -0.001896, -1)	31.04, 25.89, 136.7
3	given	(0.1871, 0.9823, -0.001409), (0.9823, -0.1871, -0.003052), (-0.003262, -0.000813, -1)	9.339, -10.87, 136.8

#1: Protein

N-ACYLMANNOSAMINE 1-DEHYDROGENASE / NAMDH / N-ACETYL-D-MANNOSAMINE DEHYDROGENASE

Mass: 27495.346 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

FLAVOBACTERIUM SP. 141-8 (bacteria) / Production host:

ESCHERICHIA COLI BL21(DE3) (bacteria) / Variant (production host): ROSETTA
References: UniProt: P22441, N-acylmannosamine 1-dehydrogenase

#2: Sugar

ChemComp-MAN / alpha-D-mannopyranose / alpha-D-mannose / D-mannose / mannose

Type: D-saccharide, alpha linking / Mass: 180.156 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C₆H₁₂O₆

#3: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 213 / 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: 2.21 Å³/Da / Density % sol: 44 % / Description: NONE
Crystal grow	pH: 8 Details: 0.1 M HEPES, PH 7.5 AND 30% (W/V) PEG [POLY(ETHYLENE GLYCOL)] 300

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Data collection

Diffraction	Mean temperature: 294 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.9393
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: May 5, 2011
Radiation	Monochromator: CHANEL-CUT / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9393 Å / Relative weight: 1
Reflection	Resolution: 1.9→12 Å / Num. obs: 63579 / % possible obs: 90.5 % / Observed criterion σ(I): 2 / Redundancy: 1.9 % / R_merge(I) obs: 0.06 / Net I/σ(I): 6.2
Reflection shell	Resolution: 1.9→2 Å / Redundancy: 2 % / R_merge(I) obs: 0.17 / Mean I/σ(I) obs: 3.9 / % possible all: 92.7

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0109	refinement
MOSFLM		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2D1Y

2d1y

Resolution: 1.9→12 Å / Cor.coef. F_o:F_c: 0.939 / Cor.coef. F_o:F_c free: 0.928 / SU B: 7.748 / SU ML: 0.103 / Cross valid method: THROUGHOUT / ESU R: 0.195 / ESU R Free: 0.156 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22844	3360	5 %	RANDOM
R_work	0.20865	-	-	-
obs	0.20966	63579	90.58 %	-

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: 27.924 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.97 Å²	-0.43 Å²	-0.98 Å²
2-	-	-0.65 Å²	-0.07 Å²
3-	-	-	2.36 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→12 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7170	0	24	213	7407

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	7285
X-RAY DIFFRACTION	r_bond_other_d	0.004	0.02	4764
X-RAY DIFFRACTION	r_angle_refined_deg	1.347	1.979	9875
X-RAY DIFFRACTION	r_angle_other_deg	1.053	3.002	11567
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.018	5	1014
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.958	22.381	252
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.358	15	1090
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	11.769	15	70
X-RAY DIFFRACTION	r_chiral_restr	0.115	0.2	1177
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	8393
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	1485
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
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	0.664	1.5	5003
X-RAY DIFFRACTION	r_mcbond_other	0.184	1.5	2146
X-RAY DIFFRACTION	r_mcangle_it	1.147	2	7833
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.982	3	2282
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	3.226	4.5	2040
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
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 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	A	1237	tight positional	0.02	0.05
2	B	1237	tight positional	0.02	0.05
3	C	1237	tight positional	0.02	0.05
4	D	1237	tight positional	0.02	0.05
1	A	408	medium positional	0.02	0.5
2	B	408	medium positional	0.02	0.5
3	C	408	medium positional	0.02	0.5
4	D	408	medium positional	0.01	0.5
1	A	1237	loose positional	0.05	5
2	B	1237	loose positional	0.05	5
3	C	1237	loose positional	0.03	5
4	D	1237	loose positional	0.03	5
1	A	1237	tight thermal	0.12	0.5
2	B	1237	tight thermal	0.11	0.5
3	C	1237	tight thermal	0.1	0.5
4	D	1237	tight thermal	0.1	0.5
1	A	408	medium thermal	0.04	2
2	B	408	medium thermal	0.04	2
3	C	408	medium thermal	0.05	2
4	D	408	medium thermal	0.05	2
1	A	1237	loose thermal	0.11	10
2	B	1237	loose thermal	0.09	10
3	C	1237	loose thermal	0.09	10
4	D	1237	loose thermal	0.09	10

LS refinement shell

Resolution: 1.9→1.948 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.27	269	-
R_work	0.252	4660	-
obs	-	-	92.6 %

Refinement TLS params.

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

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	1.7912	-1.2242	2.0086	0.9458	-1.4645	2.4874	-0.0746	0.1109	0.2458	-0.0095	-0.0097	-0.0592	-0.1886	0.0701	0.0843	0.2044	-0.006	0.013	0.1592	0.0374	0.2203	28.7948	3.9069	37.7059
2	4.0838	-0.9851	-0.6009	1.5611	-0.7051	3.6895	-0.0649	0.0667	-0.2594	-0.1926	0.0868	0.1242	0.2884	-0.1827	-0.0219	0.146	0.0025	-0.0052	0.1341	-0.0221	0.1332	26.2709	-8.1394	44.6378
3	2.3856	-1.0025	0.7882	5.496	-2.9077	3.9254	-0.0108	-0.1277	-0.1296	0.0135	0.0564	0.0912	0.0714	-0.094	-0.0456	0.1907	-0.0089	0.0082	0.2002	-0.0345	0.178	29.3744	-8.5843	41.0169
4	0.8267	0.2967	-0.7435	2.7275	-1.5135	1.3348	-0.0037	-0.0266	-0.0013	-0.0287	0.0503	0.1461	-0.0144	-0.1475	-0.0466	0.2921	0.0041	0.0049	0.2907	-0.0175	0.2812	28.9162	-16.1108	41.1682
5	0.8463	-1.1962	0.3361	2.4559	-0.7618	0.3839	0.0645	0.0177	-0.1467	-0.1795	-0.1375	-0.198	0.2303	0.1412	0.073	0.2574	0.0531	0.0202	0.2129	0.0231	0.2471	40.2957	-9.5443	46.7201
6	0.7282	0.8466	-1.3001	1.2302	-1.7509	2.6389	-0.4109	0.2964	-0.1928	-0.6033	0.2639	-0.0898	0.859	-0.5356	0.147	0.3053	-0.122	0.0297	0.2227	-0.0556	0.1684	24.8272	-12.9054	61.9589
7	2.6598	0.4499	-1.4467	3.4805	-1.345	6.4661	-0.076	0.2356	-0.0821	-0.2578	0.0143	-0.143	0.2167	0.0467	0.0616	0.1103	0.0037	-0.0169	0.1146	-0.0105	0.1344	29.0443	-17.3698	68.8096
8	2.9778	0.519	-0.9589	3.9716	-2.1943	5.5505	-0.0169	0.0609	0.0313	-0.1063	-0.075	-0.2397	-0.0675	0.239	0.0918	0.1097	0.0136	-0.0166	0.1071	-0.0335	0.12	40.3485	-4.3185	54.9092
9	2.8785	-0.8655	-0.6811	1.1638	0.4625	2.1945	-0.1045	0.3488	0.1852	-0.3106	0.0107	-0.2255	-0.101	0.1216	0.0938	0.1812	-0.0187	0.0014	0.106	-0.0284	0.1219	30.4608	1.4754	52.4168
10	3.3311	2.3572	-1.9605	3.4402	-1.9058	2.1951	-0.0795	0.1324	-0.0189	-0.0872	0.0795	0.0495	0.0644	-0.123	0	0.083	0.0131	-0.018	0.0843	-0.013	0.0562	27.0584	-3.2013	64.4982
11	2.7237	0.4342	-1.1286	2.374	-0.766	2.4484	0.0001	0.0565	-0.0654	-0.0082	0.0252	-0.1308	-0.0627	0.0664	-0.0252	0.1236	0.0573	-0.0047	0.0703	-0.0043	0.0497	28.5321	1.739	54.5041
12	4.0292	0.8509	-3.2945	0.3176	-0.7694	2.7879	-0.1636	0.4158	-0.2225	-0.2329	0.0321	-0.0669	0.2409	-0.2414	0.1315	0.3018	0.0384	0	0.2183	0.0026	0.2206	8.7998	-16.4232	53.4424
13	1.8479	0.6871	-0.0693	1.184	0.3957	0.565	-0.1066	0.1782	-0.1651	-0.1117	0.0544	-0.05	0.1166	-0.0812	0.0521	0.119	0.005	-0.006	0.0956	-0.0017	0.0946	14.0629	-0.3037	55.8266
14	4.1106	1.7311	-0.575	5.0388	1.3473	4.7212	-0.0368	-0.0829	-0.2089	0.2912	-0.0356	0.7856	0.0665	-0.5917	0.0724	0.1446	0.0077	0.0268	0.149	0.0306	0.2239	-4.385	-0.7133	62.8995
15	3.7875	-0.6648	-0.0995	1.0871	0.1228	3.6433	-0.0514	0.2023	-0.0657	-0.2492	0.0752	-0.069	-0.0396	0.1168	-0.0238	0.1397	0.0059	0.004	0.1422	0.028	0.1335	13.6477	19.0489	42.2249
16	1.9563	-1.2558	-0.7892	4.7451	1.9556	3.073	-0.0231	-0.2191	0.2515	0.0225	0.1489	-0.227	-0.2282	0.1771	-0.1259	0.1942	-0.0064	-0.007	0.2251	0.03	0.194	11.1129	25.6159	42.5704
17	1.7474	0.2768	0.9181	3.1808	0.9118	1.0987	0.0028	-0.0036	0.0437	-0.1232	0.0465	-0.211	-0.0623	0.2263	-0.0493	0.3135	0.0022	-0.0103	0.3034	0.0163	0.2944	12.1536	29.2212	39.4581
18	1.4673	-1.395	-0.3935	1.8032	0.5464	0.3357	0.0693	0.0485	0.134	-0.1042	-0.1436	0.2281	-0.2059	-0.1833	0.0743	0.2684	0.0558	-0.0241	0.2344	-0.0298	0.2851	1.1409	23.2018	47.2586
19	0.1546	0.0589	0.1292	0.1427	0.1561	0.2279	-0.1595	0.1995	0.0955	-0.2478	0.0467	0.1206	-0.3447	0.1488	0.1128	0.5337	-0.18	-0.1515	0.2724	0.0782	0.2027	17.5251	30.1338	63.6711
20	3.0768	0.7194	1.5397	3.6933	1.4934	5.574	-0.0026	0.1985	0.0918	-0.1732	-0.0394	0.1258	-0.1634	-0.0633	0.042	0.1193	-0.0043	0.0165	0.1151	0.0115	0.1331	11.9417	31.5279	69.4265
21	4.8059	1.0637	1.7373	4.2152	2.0649	6.2009	-0.0192	0.1848	-0.1442	-0.1638	-0.0403	0.2337	0.1575	-0.2234	0.0596	0.0987	0.0135	0.0179	0.0934	0.0369	0.1084	-0.208	17.5585	53.8247
22	5.5299	2.111	3.8542	2.0144	1.5516	6.0767	0.0337	0.2815	-0.2427	-0.1032	0.1195	0.0237	0.1749	0.0544	-0.1531	0.0816	0.0321	0.0333	0.0679	0.0182	0.1051	14.0053	13.8524	56.4276
23	3.5415	3.1933	2.4497	4.5794	2.4865	2.7369	-0.1174	0.1301	0.0245	-0.1243	0.1015	-0.0364	-0.0962	0.101	0.0158	0.0621	0.0212	0.0174	0.0698	0.0079	0.0531	12.0831	17.6129	63.9716
24	2.8105	0.5039	1.1325	2.4273	0.7665	2.4355	0.0028	0.0514	0.0626	-0.0059	0.0224	0.1285	0.061	-0.068	-0.0251	0.1228	0.0575	0.0046	0.0699	0.004	0.0491	11.9742	12.5651	54.5123
25	0.2557	0.0201	0.1264	0.1743	0.033	0.0678	-0.0271	0.3312	0.0505	-0.2421	0.0186	0.0181	-0.0479	0.1662	0.0085	0.337	-0.0268	-0.0128	0.436	0.0294	0.2084	31.7189	30.4155	52.81
26	1.5154	-0.5396	-1.7557	4.6675	0.6911	2.6128	0.065	-0.2079	0.3272	0.2075	-0.0079	-0.2284	-0.3086	0.3246	-0.0571	0.1854	-0.034	-0.0848	0.1107	0.0074	0.2745	37.0115	25.6552	62.8708
27	1.9551	0.7562	0.1464	1.1493	-0.3237	0.4832	-0.1164	0.2315	0.1327	-0.162	0.0843	0.0723	-0.085	0.0543	0.0321	0.1189	0.0089	0.0064	0.0966	-0.0037	0.0929	24.1721	12.69	54.258
28	3.1728	1.2441	0.0567	0.9169	-0.144	5.844	0.0119	0.0106	0.0507	0.0025	-0.0352	-0.4107	-0.0715	0.6562	0.0233	0.1245	-0.0045	0.0044	0.1322	0.0154	0.4363	44.7402	15.1058	63.7462
29	1.1819	-0.0959	-0.1735	4.444	-0.1024	3.6224	0.0658	-0.2391	0.064	0.1569	-0.0403	-0.0123	-0.1146	0.0867	-0.0255	0.1424	0.0069	-0.026	0.1371	-0.0016	0.1253	31.3597	-1.6604	93.3242
30	4.7824	-1.5075	-2.5746	2.6166	1.187	3.5412	0.063	-0.0413	0.0987	-0.1793	0.015	-0.2308	-0.0688	0.1954	-0.0781	0.1975	-0.01	-0.0323	0.1834	0.0133	0.1662	35.637	-4.9013	94.832
31	2.1782	0.7045	0.3776	1.4765	-0.1691	1.0262	0.0363	0.0255	0.0325	-0.1611	0.001	-0.0631	-0.1905	0.0765	-0.0374	0.2933	0.0048	-0.0065	0.287	0.0183	0.2968	40.3382	-6.1072	94.8714
32	0.9058	-1.0331	-0.2798	1.8091	0.2578	0.3188	-0.1702	-0.1291	-0.242	0.1418	0.1114	-0.0943	0.237	0.2309	0.0588	0.2636	0.0832	0.0237	0.2777	0.0248	0.294	31.6636	-15.0785	90.1574
33	0.1638	0.0652	-0.1919	0.1379	-0.1335	0.3011	0.0643	-0.2997	-0.0877	0.1695	-0.1494	-0.1059	-0.1846	0.4183	0.0851	0.2461	-0.1968	-0.074	0.611	0.1211	0.1649	41.3229	-0.0527	74.1362
34	3.784	0.4596	-1.6155	2.9575	-1.1854	5.3467	-0.0427	-0.1839	-0.1495	0.1926	-0.01	-0.0723	0.1039	0.1627	0.0528	0.1067	-0.0054	-0.0146	0.1129	-0.0152	0.1246	42.6562	-5.4816	67.0258
35	4.5864	1.0024	-2.3097	4.0995	-1.0618	5.5479	-0.0303	-0.1755	-0.1733	0.2924	-0.0325	0.2526	0.1183	-0.2737	0.0628	0.1187	0.0088	-0.05	0.1076	-0.0089	0.1185	25.6536	-14.6399	83.4858
36	2.1572	1.8	-2.1337	3.6868	-2.8537	5.4655	0.0786	-0.0656	-0.0006	0.1925	0.0355	0.1789	-0.0417	-0.1412	-0.114	0.0734	0.0196	-0.0189	0.0787	-0.0202	0.0965	26.4576	0.1626	79.2234
37	6.192	2.9753	-2.973	2.4503	-1.8787	2.7202	0.1102	-0.1713	0.0235	0.1129	-0.12	-0.0364	-0.1018	0.1087	0.0097	0.0866	0.0194	-0.0119	0.0633	-0.0144	0.0619	29.1663	-2.5528	72.3488
38	2.4929	0.3715	-0.9186	2.402	-1.0176	2.5783	0.0272	0.0218	-0.1383	0.0652	0.0159	-0.0384	0.0585	-0.0841	-0.0431	0.0937	0.0664	-0.0024	0.1008	-0.0064	0.0538	24.0393	-1.9049	81.9703
39	0.9083	1.8158	-1.5949	4.2558	-3.5389	3.0227	0.0592	-0.2558	-0.0951	0.3336	-0.1848	-0.1781	-0.1723	0.2527	0.1256	0.2204	0.0413	0.0046	0.2672	0	0.2181	45.4446	14.1268	82.646
40	4.3845	-1.1512	-0.417	1.8459	1.8654	2.612	-0.0028	0.2143	0.1549	-0.1998	0.0639	-0.3686	-0.2573	0.357	-0.0611	0.1081	-0.0145	0.0134	0.1932	0.0796	0.2802	41.552	20.224	73.5336
41	1.3858	0.8916	0.2929	1.7194	-0.1838	0.4415	0.0941	-0.1929	-0.0889	0.2033	-0.1206	-0.1108	-0.0444	0.083	0.0265	0.1022	0.0121	0.0026	0.1173	-0.0072	0.0943	26.4312	10.0471	82.1989
42	1.451	1.602	0.4692	2.7338	0.2847	5.8554	-0.0389	0.0112	0.3899	0.0157	0.0104	-0.1238	-0.5974	0.1728	0.0285	0.1297	-0.0049	-0.0124	0.1255	-0.0035	0.4323	32.6151	29.7803	72.6734
43	0.9039	-0.1452	0.1032	4.1274	-0.0415	3.6349	0.0567	-0.2367	-0.0688	0.1743	-0.0329	-0.0186	0.1099	-0.0646	-0.0239	0.1493	0.0057	0.0257	0.1438	0.0001	0.136	9.4165	16.0259	93.91
44	4.428	-1.7942	1.892	2.6811	-1.2032	3.2091	0.1294	0.0018	-0.1726	-0.2503	0.0023	0.2933	0.1143	-0.254	-0.1316	0.2237	-0.0122	0.0303	0.1994	-0.0129	0.1942	3.747	19.6318	93.8908
45	2.6601	0.4905	0.4701	1.6142	0.5921	1.143	0.0305	-0.0657	-0.1506	-0.0667	0.0089	0.0469	0.2083	-0.0522	-0.0395	0.294	0.0031	0.0118	0.3006	-0.0109	0.2875	0.2665	19.6715	96.8314
46	2.0803	-1.4269	0.8012	1.1806	-0.5426	0.4558	-0.1519	-0.1539	0.2025	0.0681	0.09	0.075	-0.1834	-0.2171	0.0619	0.2325	0.0605	-0.0214	0.2472	-0.0154	0.2513	7.5186	30.0859	89.5508
47	0.1858	0.0801	0.2345	0.1457	0.1511	0.4227	0.0763	-0.3219	0.0666	0.1333	-0.157	0.1423	0.2455	-0.4829	0.0807	0.2358	-0.2146	0.0686	0.6049	-0.101	0.1735	1.3459	15.483	74.5648
48	3.6304	0.2865	1.7053	2.4658	1.0751	6.6093	0.0058	-0.2748	0.1579	0.2264	-0.0684	0.0535	-0.0875	-0.2053	0.0627	0.1188	0.0032	0.014	0.113	0.0137	0.1383	-2.2985	20.3993	67.7022
49	4.8073	1.1494	2.5841	4.4948	1.3727	6.3963	-0.0459	-0.1314	0.2008	0.2009	-0.0101	-0.181	-0.1912	0.208	0.0559	0.1095	0.0136	0.0409	0.1062	0.0106	0.1193	13.7853	29.2282	82.6496
50	2.1693	1.8158	2.1319	3.7117	2.865	5.4643	0.0802	-0.0701	0.0036	0.1959	0.0317	-0.1765	0.0421	0.1355	-0.1119	0.0728	0.0198	0.019	0.0779	0.0203	0.0957	14.0095	14.2683	79.2283
51	5.6164	2.7226	2.8959	2.3857	1.9354	2.7802	0.1008	-0.1563	-0.0301	0.0999	-0.1111	0.0312	0.0965	-0.1035	0.0102	0.0818	0.0187	0.0113	0.059	0.0155	0.058	11.4695	17.1502	72.507
52	2.5533	0.4597	0.9273	2.5145	1.024	2.5624	0.0266	0.022	0.1381	0.0634	0.0162	0.0364	-0.0615	0.0832	-0.0427	0.0925	0.0663	0.0024	0.0996	0.0061	0.0526	16.4283	16.3451	81.9658
53	1.1131	1.5503	1.4056	2.7205	2.2938	1.9915	0.1205	-0.3263	0.016	0.4788	-0.1785	0.1273	0.3149	-0.2146	0.0579	0.2586	0.0638	0.0118	0.2917	0.0157	0.2228	-4.5527	0.8887	84.3956
54	4.334	-0.3187	0.0016	0.9523	-0.8054	1.1158	-0.0398	0.1917	-0.1468	-0.149	0.1114	0.3592	0.1715	-0.348	-0.0716	0.1155	-0.0107	-0.0095	0.1963	-0.0738	0.2686	-1.8264	-5.8575	73.781
55	1.3802	0.8823	-0.2979	1.7132	0.1805	0.4468	0.094	-0.1929	0.0911	0.2033	-0.1204	0.112	0.0434	-0.0831	0.0264	0.1041	0.0129	-0.0029	0.1183	0.0076	0.0966	14.0419	4.3944	82.2248
56	1.4406	1.5794	-0.5747	2.717	-0.2424	5.7814	-0.0446	0.0156	-0.3874	0.0132	0.0099	0.1247	0.5936	-0.1741	0.0347	0.1305	-0.0047	0.0052	0.1274	0.0032	0.4306	7.8586	-15.3647	72.7529

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	11 - 16
2	X-RAY DIFFRACTION	2	A	17 - 35
3	X-RAY DIFFRACTION	3	A	36 - 48
4	X-RAY DIFFRACTION	4	A	49 - 66
5	X-RAY DIFFRACTION	5	A	67 - 90
6	X-RAY DIFFRACTION	6	A	91 - 104
7	X-RAY DIFFRACTION	7	A	105 - 119
8	X-RAY DIFFRACTION	8	A	120 - 136
9	X-RAY DIFFRACTION	9	A	137 - 156
10	X-RAY DIFFRACTION	10	A	157 - 184
11	X-RAY DIFFRACTION	11	A	185 - 200
12	X-RAY DIFFRACTION	12	A	201 - 211
13	X-RAY DIFFRACTION	13	A	212 - 266
14	X-RAY DIFFRACTION	14	A	267 - 271
15	X-RAY DIFFRACTION	15	B	10 - 36
16	X-RAY DIFFRACTION	16	B	37 - 50
17	X-RAY DIFFRACTION	17	B	51 - 66
18	X-RAY DIFFRACTION	18	B	67 - 93
19	X-RAY DIFFRACTION	19	B	94 - 103
20	X-RAY DIFFRACTION	20	B	104 - 119
21	X-RAY DIFFRACTION	21	B	120 - 139
22	X-RAY DIFFRACTION	22	B	144 - 159
23	X-RAY DIFFRACTION	23	B	160 - 184
24	X-RAY DIFFRACTION	24	B	185 - 200
25	X-RAY DIFFRACTION	25	B	201 - 211
26	X-RAY DIFFRACTION	26	B	212 - 218
27	X-RAY DIFFRACTION	27	B	219 - 265
28	X-RAY DIFFRACTION	28	B	266 - 271
29	X-RAY DIFFRACTION	29	C	12 - 35
30	X-RAY DIFFRACTION	30	C	36 - 50
31	X-RAY DIFFRACTION	31	C	51 - 68
32	X-RAY DIFFRACTION	32	C	71 - 92
33	X-RAY DIFFRACTION	33	C	93 - 103
34	X-RAY DIFFRACTION	34	C	104 - 119
35	X-RAY DIFFRACTION	35	C	120 - 139
36	X-RAY DIFFRACTION	36	C	144 - 159
37	X-RAY DIFFRACTION	37	C	160 - 184
38	X-RAY DIFFRACTION	38	C	185 - 200
39	X-RAY DIFFRACTION	39	C	201 - 211
40	X-RAY DIFFRACTION	40	C	212 - 218
41	X-RAY DIFFRACTION	41	C	219 - 265
42	X-RAY DIFFRACTION	42	C	266 - 271
43	X-RAY DIFFRACTION	43	D	11 - 36
44	X-RAY DIFFRACTION	44	D	37 - 50
45	X-RAY DIFFRACTION	45	D	51 - 66
46	X-RAY DIFFRACTION	46	D	67 - 90
47	X-RAY DIFFRACTION	47	D	91 - 104
48	X-RAY DIFFRACTION	48	D	105 - 119
49	X-RAY DIFFRACTION	49	D	120 - 139
50	X-RAY DIFFRACTION	50	D	144 - 159
51	X-RAY DIFFRACTION	51	D	160 - 184
52	X-RAY DIFFRACTION	52	D	185 - 200
53	X-RAY DIFFRACTION	53	D	201 - 210
54	X-RAY DIFFRACTION	54	D	211 - 218
55	X-RAY DIFFRACTION	55	D	219 - 265
56	X-RAY DIFFRACTION	56	D	266 - 271

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