PDB-3zzf: Crystal structure of the amino acid kinase domain from Saccharomy...

ID or keywords:

Entry

Database: PDB / ID: 3zzf

Title

Crystal structure of the amino acid kinase domain from Saccharomyces cerevisiae acetylglutamate kinase complexed with its substrate N- acetylglutamate

Components

ACETYLGLUTAMATE KINASE

Keywords

TRANSFERASE / N-ACETYL-L-GLUTAMATE / ARGININE BIOSYNTHESIS

Function / homology

Function and homology information

Urea cycle / ornithine biosynthetic process /

N-acetyl-gamma-glutamyl-phosphate reductase /

N-acetyl-gamma-glutamyl-phosphate reductase activity /

acetylglutamate kinase /

acetylglutamate kinase activity / arginine biosynthetic process /

NADP+ binding / NAD binding /

protein dimerization activity ...
Similarity search - Function

Biological species

SACCHAROMYCES CEREVISIAE (brewer's yeast)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

de Cima, S. / Gil-Ortiz, F. / Crabeel, M. / Fita, I. / Rubio, V.

Citation

Journal: Plos One / Year: 2012
Title: Insight on an Arginine Synthesis Metabolon from the Tetrameric Structure of Yeast Acetylglutamate Kinase
Authors: De Cima, S. / Gil-Ortiz, F. / Crabeel, M. / Fita, I. / Rubio, V.

History

Deposition	Sep 1, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 2, 2012	Provider: repository / Type: Initial release
Revision 1.1	May 9, 2012	Group: Other

Remark 650

HELIX DETERMINATION METHOD: AUTHOR PROVIDED.

Remark 700

SHEET DETERMINATION METHOD: AUTHOR PROVIDED.

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3zzf.cif.gz	466.4 KB	Display	PDBx/mmCIF format
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PDBx/mmJSON format	3zzf.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/zz/3zzf ftp://data.pdbj.org/pub/pdb/validation_reports/zz/3zzf	HTTPS FTP

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Related structure data

Related structure data	3zzgC 3zzhC 3zziC 4ab7C C: citing same article (ref.)
Similar structure data	3zzh-d 3zzg-d 2dfv-d 4tzw-d 4lus-d 3wf3-2 6o42-d 5mqt-d 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	#215 - Nov 2017 Aspartate Transcarbamoylase similarity (1) #147 - Mar 2012 Rhodopsin similarity (1) #100 - Apr 2008 Adrenergic Receptors similarity (1) #156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #196 - Apr 2016 Lead Poisoning similarity (1) #224 - Aug 2018 Legumain similarity (1) #225 - Sep 2018 Phytase similarity (1) #238 - Oct 2019 Ribonucleotide Reductase similarity (1) #27 - Mar 2002 Bacteriorhodopsin similarity (1) #49 - Jan 2004 Carbonic Anhydrase similarity (1) #58 - Oct 2004 G Proteins similarity (1) #66 - Jun 2005 Carotenoid Oxygenase similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#215 - Nov 2017
Aspartate Transcarbamoylase
similarity (1)
#147 - Mar 2012
Rhodopsin
similarity (1)
#100 - Apr 2008
Adrenergic Receptors
similarity (1)
#156 - Dec 2012
ABO Blood Type Glycosyltransferases
similarity (1)
#160 - Apr 2013
Actinomycin
similarity (1)
#172 - Apr 2014
RecA and Rad51
similarity (1)
#196 - Apr 2016
Lead Poisoning
similarity (1)
#224 - Aug 2018
Legumain
similarity (1)
#225 - Sep 2018
Phytase
similarity (1)
#238 - Oct 2019
Ribonucleotide Reductase
similarity (1)
#27 - Mar 2002
Bacteriorhodopsin
similarity (1)
#49 - Jan 2004
Carbonic Anhydrase
similarity (1)
#58 - Oct 2004
G Proteins
similarity (1)
#66 - Jun 2005
Carotenoid Oxygenase
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

A: ACETYLGLUTAMATE KINASE

B: ACETYLGLUTAMATE KINASE

C: ACETYLGLUTAMATE KINASE

D: ACETYLGLUTAMATE KINASE

hetero molecules

140 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)	69.701, 99.299, 190.644
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

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

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	6	A	1 - 400
2	1	1	6	B	1 - 400
3	1	1	6	C	1 - 400
4	1	1	6	D	1 - 400

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.7489, 0.00623, 0.6627), (0.02443, -0.999, 0.037), (0.6623, 0.04389, 0.748)	-5.02946, 36.0436, 0.71287
2	given	(0.5912, 0.01295, -0.8064), (0.0151, -0.9999, -0.00498), (-0.8064, -0.009235, -0.5913)	38.08, 39.14, 76.1
3	given	(-0.9748, -0.007891, 0.2228), (-0.02255, 0.9977, -0.06332), (-0.2218, -0.06675, -0.9728)	16.27, 2.183, 85.44

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Protein , 1 types, 4 molecules ABCD

#1: Protein	ACETYLGLUTAMATE KINASE / / N-ACETYLGLUTAMATE KINASE / N-ACETYL-L-GLUTAMATE 5-PHOSPHOTRANSFERASE / NAG KINASE / AGK / PROTEIN ...N-ACETYLGLUTAMATE KINASE / N-ACETYL-L-GLUTAMATE 5-PHOSPHOTRANSFERASE / NAG KINASE / AGK / PROTEIN ARG5\ / 6\ / MITOCHONDRIAL Mass: 34015.039 Da / Num. of mol.: 4 / Fragment: AMINO ACID KINASE DOMAIN, RESIDUES 58-356 Source method: isolated from a genetically manipulated source Source: (gene. exp.) SACCHAROMYCES CEREVISIAE (brewer's yeast) Strain: SIGMA 1278B / Plasmid: PYK6-AAK / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q01217, acetylglutamate kinase

#1: Protein

ACETYLGLUTAMATE KINASE /

/ N-ACETYLGLUTAMATE KINASE / N-ACETYL-L-GLUTAMATE 5-PHOSPHOTRANSFERASE / NAG KINASE / AGK / PROTEIN ...

Mass: 34015.039 Da / Num. of mol.: 4 / Fragment: AMINO ACID KINASE DOMAIN, RESIDUES 58-356
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

SACCHAROMYCES CEREVISIAE (brewer's yeast)
Strain: SIGMA 1278B / Plasmid: PYK6-AAK / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q01217,

acetylglutamate kinase

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Non-polymers , 6 types, 466 molecules

#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-HG / MERCURY (II) ION / Mercury (element) Mass: 200.590 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Hg
#5: Chemical	ChemComp-NLG / N-ACETYL-L-GLUTAMATE / N-Acetylglutamic acid Mass: 189.166 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₇H₁₁NO₅
#6: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Cl
#7: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 430 / 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: 2.43 Å³/Da / Density % sol: 49 % / Description: NONE
Crystal grow	pH: 4.6 Details: PROTEIN WAS CRYSTALLIZED IN 50 MM NA-ACETATE, PH 4.6, 0.2 M NA-MALONATE AND 2% PEG 8000,, CONTAINING 24MM N-ACETYLGLUTAMATE; PREVIOUS TO FREEZING, CRYSTAL WAS SOAKED IN 2 MM HGCL2 AND 25% ...Details: PROTEIN WAS CRYSTALLIZED IN 50 MM NA-ACETATE, PH 4.6, 0.2 M NA-MALONATE AND 2% PEG 8000,, CONTAINING 24MM N-ACETYLGLUTAMATE; PREVIOUS TO FREEZING, CRYSTAL WAS SOAKED IN 2 MM HGCL2 AND 25% GLYCEROL AS CRYOPROTECTOR

Crystal

Density Matthews: 2.43 Å³/Da / Density % sol: 49 % / Description: NONE

Crystal grow

pH: 4.6
Details: PROTEIN WAS CRYSTALLIZED IN 50 MM NA-ACETATE, PH 4.6, 0.2 M NA-MALONATE AND 2% PEG 8000,, CONTAINING 24MM N-ACETYLGLUTAMATE; PREVIOUS TO FREEZING, CRYSTAL WAS SOAKED IN 2 MM HGCL2 AND 25% ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 0.979
Detector	Type: ADSC CCD / Detector: CCD / Date: Jul 25, 2009
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.979 Å / Relative weight: 1
Reflection	Resolution: 2.2→19.97 Å / Num. obs: 67865 / % possible obs: 100 % / Observed criterion σ(I): 1.9 / Redundancy: 15 % / B_iso Wilson estimate: 26.7 Å² / R_merge(I) obs: 0.12 / Net I/σ(I): 5
Reflection shell	Resolution: 2.2→2.32 Å / Redundancy: 15.3 % / R_merge(I) obs: 0.4 / Mean I/σ(I) obs: 1.9 / % possible all: 100

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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: STARTING MODEL WAS A LOW RESOLUTION INCOMPLETE MODEL FROM A SE-MET SUBSTITUTED CRYSTAL

Resolution: 2.2→20 Å / Cor.coef. F_o:F_c: 0.948 / Cor.coef. F_o:F_c free: 0.927 / SU B: 10.302 / SU ML: 0.126 / Cross valid method: THROUGHOUT / ESU R: 0.247 / ESU R Free: 0.19 / 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	0.21812	3432	5.1 %	RANDOM
R_work	0.1787	-	-	-
obs	0.1807	64245	99.92 %	-

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 mean: 26.165 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.05 Å²	0 Å²	0 Å²
2-	-	0.06 Å²	0 Å²
3-	-	-	-0.11 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8984	0	143	430	9557

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.022	9357
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	6343
X-RAY DIFFRACTION	r_angle_refined_deg	1.038	1.986	12632
X-RAY DIFFRACTION	r_angle_other_deg	0.804	3.002	15480
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.65	5	1186
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.377	25.077	392
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.669	15	1707
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.062	15	48
X-RAY DIFFRACTION	r_chiral_restr	0.059	0.2	1472
X-RAY DIFFRACTION	r_gen_planes_refined	0.003	0.02	10336
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1740
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	0.343	1.5	5850
X-RAY DIFFRACTION	r_mcbond_other	0.07	1.5	2412
X-RAY DIFFRACTION	r_mcangle_it	0.681	2	9455
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.152	3	3507
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	1.966	4.5	3177
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 / Number: 3616 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Type	Rms dev position (Å)	Weight position
1	A	loose positional	1.26	5
2	B	loose positional	1.13	5
3	C	loose positional	1.08	5
4	D	loose positional	1.11	5
1	A	loose thermal	1.68	10
2	B	loose thermal	1.18	10
3	C	loose thermal	1.53	10
4	D	loose thermal	1.55	10

LS refinement shell

Resolution: 2.202→2.258 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.243	253	-
R_work	0.188	4617	-
obs	-	-	99.25 %

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	8.1808	-0.7205	-0.4274	10.9121	3.1279	5.8433	-0.2413	0.5056	-0.0231	-0.5379	0.3752	-0.3176	0.1926	-0.0478	-0.1339	0.1608	-0.0249	-0.0438	0.1321	-0.008	0.0318	15.523	36.69	35.701
2	0.5974	0.1605	1.3586	2.1251	1.6119	3.5283	-0.0211	-0.0475	0.0728	0.0767	0.0298	-0.1366	-0.1099	-0.1488	-0.0087	0.1761	-0.0506	-0.0054	0.1447	0.0554	0.1181	8.47	37.522	26.363
3	4.5598	-0.0089	-0.4471	5.9429	0.2207	2.9194	-0.0049	0.105	-0.0738	-0.0349	-0.0278	-0.2746	0.1615	0.0708	0.0328	0.1721	-0.0855	0.0071	0.1358	0.0553	0.0462	10.935	28.815	-3.621
4	2.1387	-0.4222	1.81	1.7788	-0.9332	4.3983	-0.0007	0.2692	0.0804	-0.2128	0.0411	-0.0376	0.1518	0.1688	-0.0403	0.1073	-0.0823	0.0124	0.1173	0.0283	0.0648	5.619	25.103	10.519
5	1.0775	0.2786	0.7397	1.9535	-2.0148	8.9733	0.0115	0.059	0.0117	0.0173	0.2641	0.2048	-0.1694	-0.6464	-0.2757	0.0646	-0.0399	-0.0079	0.1055	0.0522	0.0892	-2.316	26.803	15.165
6	1.1231	1.2362	1.6126	3.8136	2.2679	2.7432	-0.1275	0.0183	0.0608	-0.1699	0.1196	0.0688	-0.1569	-0.1653	0.0079	0.1187	-0.0242	-0.0033	0.1424	0.0771	0.103	0.45	34.224	11
7	2.4863	-0.1338	0.2733	3.048	-0.9737	4.998	0.0368	0.0239	0.2417	0.0606	0.0497	-0.0624	-0.6741	-0.1953	-0.0866	0.168	0.013	0.0287	0.0446	0.0432	0.1027	3.458	49.598	11.708
8	3.2775	-0.9105	-0.4489	3.8789	1.4324	6.7426	-0.0093	0.0041	-0.2055	0.3041	0.0898	-0.1615	0.3142	0.1974	-0.0804	0.064	0.0122	-0.1006	0.11	0.0162	0.1705	13.473	-2.193	36.485
9	1.2711	0.0011	1.474	0.9252	0.1217	1.9709	-0.0687	0.1021	0.0146	0.0246	0.0945	-0.132	-0.0293	0.0965	-0.0258	0.0949	-0.0277	-0.0223	0.103	0.0275	0.1461	1.305	4.102	24.106
10	3.7432	-1.3328	-0.5379	2.1892	-1.422	2.4107	-0.0393	0.2449	-0.122	-0.204	0.0016	0.0908	0.1502	-0.0602	0.0376	0.0914	-0.0492	-0.0464	0.0845	0.0485	0.0839	-13.925	8.002	5.869
11	5.9207	0.2596	3.4733	2.1772	1.2175	13.1926	-0.2587	-0.2958	0.1597	0.0688	0.0992	0.0694	-0.252	-0.3643	0.1595	0.0854	-0.0293	-0.0439	0.0575	0.0361	0.1053	-2.064	13.413	25.808
12	2.3461	0.3807	2.1627	1.6857	1.1901	5.0554	-0.0038	0.3344	-0.0842	-0.2606	0.0819	-0.1249	-0.0812	0.2322	-0.0781	0.0997	-0.0624	0.0158	0.1093	0.014	0.0677	3.821	9.35	8.596
13	2.1336	-1.5586	3.0007	2.8473	-2.6794	5.2762	-0.0117	0.203	-0.0221	-0.1769	0.043	-0.1712	0.0148	0.2661	-0.0313	0.0765	-0.0611	0.039	0.1319	-0.0358	0.071	4.848	4.285	8.715
14	1.7127	1.6894	0.1684	2.9885	0.3816	2.1212	-0.0129	0.194	-0.2673	-0.0378	0.0493	-0.2184	0.1311	-0.1257	-0.0365	0.078	-0.0118	-0.0142	0.0676	-0.008	0.1188	-3.127	-14.175	16.8
15	10.5774	5.5546	0.7086	5.2336	0.1591	2.6526	-0.2551	0.6695	-0.102	-0.4554	0.3284	0.0294	0.1726	0.0216	-0.0733	0.1898	-0.0466	0.0324	0.0926	-0.0575	0.0442	-2.111	-12.63	6.876
16	2.0599	0.7161	0.9785	3.2401	1.5486	5.7913	-0.0086	-0.114	-0.4087	0.1351	0.1254	-0.3648	0.4233	0.4199	-0.1167	0.0837	0.0077	-0.021	0.0781	-0.0048	0.2044	5.675	-9.887	21.411
17	8.8337	2.0871	-3.3363	12.747	2.0115	8.5519	-0.0645	-0.6282	0.3451	0.0854	0.2967	-0.3479	0.0002	0.4989	-0.2322	0.1452	0.011	-0.1453	0.0992	-0.0121	0.1576	18.288	3.988	42.577
18	4.3969	-0.6502	2.8111	7.4913	7.5888	17.0744	0.1793	-0.2631	0.0121	0.2009	0.1026	0.4043	0.9736	-0.5094	-0.2819	0.2383	-0.0424	-0.1437	0.1755	0.1452	0.2903	13.807	-5.694	50.486
19	2.4453	-0.7278	1.4066	1.2702	-0.3643	2.1846	-0.0173	0.0657	0.0148	-0.1751	-0.0287	-0.0887	0.0825	0.1949	0.0461	0.1376	0.0655	0.0033	0.1017	0.0102	0.1373	34.902	7.206	57.85
20	4.615	-1.624	4.8901	1.1006	-1.3523	7.4916	-0.131	-0.0138	0.2215	0.0068	0.0224	-0.1397	0.0464	0.3572	0.1086	0.0629	0.0841	-0.01	0.173	-0.0394	0.1489	41.367	12.95	66.506
21	1.962	-2.4059	0.1063	3.9588	-2.397	3.0209	-0.0361	0.0563	0.0679	0.2424	-0.1308	-0.1467	-0.5287	0.0828	0.1669	0.1901	0.0086	-0.0594	0.1073	-0.0249	0.1261	26.161	16.33	56.737
22	5.7095	-1.0692	4.2851	1.7573	-0.9283	5.2775	-0.0966	-0.6156	-0.0858	0.3024	0.1741	0.0221	0.0476	-0.1946	-0.0774	0.1301	0.0909	-0.0079	0.1461	-0.0166	0.0463	29.35	11.498	72.944
23	5.3233	2.4233	2.8076	3.9722	2.0472	3.0672	-0.021	-0.2706	-0.1335	0.1768	0.0314	0.0626	0.1147	-0.155	-0.0104	0.1098	0.0763	0.008	0.1794	0.0393	0.0493	28.978	7.792	71.843
24	4.7851	-3.5641	2.706	5.2748	-2.9958	2.055	0.1446	-0.0878	-0.0676	-0.4224	-0.182	-0.2048	0.1855	0.2086	0.0374	0.2084	0.0568	0.0029	0.1434	0.0144	0.1128	37.588	-9.225	60.299
25	4.0512	-2.7106	-1.2778	4.5154	0.2494	6.7864	-0.1928	-0.4882	-0.2327	0.43	0.3259	0.2293	0.3326	-0.0319	-0.1332	0.1521	0.0558	0.0015	0.0898	0.0642	0.1415	32.735	-10.045	70.24
26	4.5847	-4.5863	5.1419	3.7783	-2.1261	1.7324	0.6699	-0.3918	-1.0563	-0.7557	0.1064	0.6882	0.6749	-0.5988	-0.7763	0.383	-0.0833	-0.1396	0.2484	0.1158	0.3267	26.407	-8.254	56.364
27	4.8079	1.7739	0.4367	3.7441	-0.4802	1.9871	-0.1326	0.0561	0.1416	-0.1371	0.1569	0.067	0.0078	0.0138	-0.0243	0.1204	-0.0317	-0.0183	0.1058	0	0.0115	17.075	41.164	43.399
28	0.9665	0.1667	0.2349	1.1157	0.0258	3.9756	-0.093	0.0078	0.0114	-0.0625	0.1173	-0.0168	0.1688	0.2088	-0.0244	0.1148	0.0242	-0.0175	0.0692	-0.0206	0.1023	19.641	35.74	56.339
29	1.7259	0.0914	-3.2438	0.9161	-1.5494	13.227	-0.0709	-0.2102	-0.0995	0.1262	0.1332	-0.0073	0.3327	-0.0206	-0.0623	0.1185	0.0573	-0.0326	0.1036	-0.0173	0.1097	21.254	32.723	76.313
30	4.9013	0.607	0.1282	3.6835	-1.6956	4.948	-0.0255	-0.5066	0.0231	0.1361	-0.0359	-0.0906	0.1395	0.2283	0.0614	0.0974	0.0764	-0.018	0.1535	-0.0346	0.0302	27.88	31.434	81.564
31	5.7524	0.5465	-0.0264	2.3484	0.7881	3.7643	0.0627	-0.1485	0.0153	0.1477	0.0138	0.1336	0.352	-0.1315	-0.0765	0.1416	0.0289	-0.0173	0.0344	0.0023	0.0886	18.231	25.461	62.129
32	3.7863	0.2844	0.7468	2.0988	0.9697	10.3086	0.1362	-0.3221	-0.1136	0.1568	0.1326	-0.3829	0.0609	0.816	-0.2688	0.0758	0.0757	-0.0781	0.2068	-0.0541	0.1515	38.458	32.242	74.437
33	4.4665	0.3147	3.2433	2.849	1.353	7.4372	0.0909	0.0725	-0.1312	-0.1081	0.1031	-0.3257	0.2391	0.2293	-0.1941	0.0857	0.0468	0.0015	0.0266	-0.0188	0.1394	29.896	27.631	59.312
34	1.3376	-1.6923	1.8799	2.3615	-1.7996	4.0528	-0.0381	0.0453	0.1362	0.0937	-0.0338	-0.3332	-0.0948	0.2309	0.0718	0.062	0.0297	-0.0285	0.1769	-0.0555	0.1823	35.111	34.503	67.814
35	0.4819	-0.3308	0.3781	3.3639	1.5997	2.4533	-0.0312	-0.1292	0.1103	-0.0808	0.0912	-0.0137	-0.1175	0.1743	-0.06	0.0518	-0.0037	-0.0185	0.0931	-0.0535	0.0922	23.273	52.517	66.8
36	6.0337	-3.0813	-5.4643	4.7855	4.6007	12.1644	-0.2295	-0.4177	0.2163	0.3417	0.4131	-0.2178	0.2398	0.5245	-0.1836	0.0455	-0.0066	-0.0521	0.162	-0.0617	0.0681	31.903	52.362	73.23
37	3.5326	1.3197	2.9215	3.288	1.2924	5.4688	-0.169	0.4293	0.2712	-0.3611	0.1526	0.0184	-0.3895	0.3741	0.0164	0.1153	-0.0019	0.0164	0.0784	-0.0144	0.0931	25.186	49.377	58.102

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	62 - 78
2	X-RAY DIFFRACTION	2	A	79 - 135
3	X-RAY DIFFRACTION	3	A	136 - 168
4	X-RAY DIFFRACTION	4	A	169 - 208
5	X-RAY DIFFRACTION	5	A	209 - 235
6	X-RAY DIFFRACTION	6	A	236 - 274
7	X-RAY DIFFRACTION	7	A	275 - 352
8	X-RAY DIFFRACTION	8	B	63 - 90
9	X-RAY DIFFRACTION	9	B	91 - 143
10	X-RAY DIFFRACTION	10	B	144 - 172
11	X-RAY DIFFRACTION	11	B	173 - 190
12	X-RAY DIFFRACTION	12	B	191 - 238
13	X-RAY DIFFRACTION	13	B	239 - 265
14	X-RAY DIFFRACTION	14	B	266 - 291
15	X-RAY DIFFRACTION	15	B	292 - 318
16	X-RAY DIFFRACTION	16	B	319 - 351
17	X-RAY DIFFRACTION	17	C	62 - 76
18	X-RAY DIFFRACTION	18	C	77 - 98
19	X-RAY DIFFRACTION	19	C	99 - 152
20	X-RAY DIFFRACTION	20	C	153 - 182
21	X-RAY DIFFRACTION	21	C	183 - 197
22	X-RAY DIFFRACTION	22	C	198 - 235
23	X-RAY DIFFRACTION	23	C	236 - 265
24	X-RAY DIFFRACTION	24	C	266 - 284
25	X-RAY DIFFRACTION	25	C	285 - 330
26	X-RAY DIFFRACTION	26	C	331 - 351
27	X-RAY DIFFRACTION	27	D	63 - 90
28	X-RAY DIFFRACTION	28	D	91 - 128
29	X-RAY DIFFRACTION	29	D	129 - 151
30	X-RAY DIFFRACTION	30	D	152 - 172
31	X-RAY DIFFRACTION	31	D	173 - 193
32	X-RAY DIFFRACTION	32	D	194 - 219
33	X-RAY DIFFRACTION	33	D	220 - 239
34	X-RAY DIFFRACTION	34	D	240 - 263
35	X-RAY DIFFRACTION	35	D	264 - 291
36	X-RAY DIFFRACTION	36	D	292 - 318
37	X-RAY DIFFRACTION	37	D	319 - 352

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