PDB-4am8: Crystal structure of the R54G mutant of putrescine transcarbamyla...

ID or keywords:

Entry

Database: PDB / ID: 4am8

Title

Crystal structure of the R54G mutant of putrescine transcarbamylase from Enterococcus faecalis bound to a curing guanidinium ion

Components

PUTRESCINE CARBAMOYLTRANSFERASE

Keywords

TRANSFERASE / PALO / DELTA-N-(PHOSPHONOACETYL)-L-ORNITHINE / AGMATINE DEIMINASE ROUTE /

ORNITHINE CARBAMOYLTRANSFERASE /

ARGININE DEIMINASE / PHOSPHONOACETYLORNITHINE

Function / homology

Function and homology information

putrescine carbamoyltransferase / putrescine biosynthetic process from arginine via N-carbamoylputrescine /

putrescine carbamoyltransferase activity /

ornithine carbamoyltransferase activity /

amino acid binding /

cytoplasm
Similarity search - Function

Biological species

ENTEROCOCCUS FAECALIS (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.99 Å

Authors

Polo, L.M. / Rubio, V.

Citation

Journal: To be Published
Title: Curing a Mutant Transcarbamylase with a Small Molecule: A Crystallographic View
Authors: Polo, L.M. / Rubio, V.

History

Deposition	Mar 8, 2012	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 27, 2013	Provider: repository / Type: Initial release
Revision 1.1	Jul 12, 2017	Group: Derived calculations / Category: pdbx_struct_conn_angle / struct_conn Item: _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id ..._pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_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_conn.ptnr2_label_seq_id
Revision 1.2	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_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_conn.ptnr2_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4am8.cif.gz	779 KB	Display	PDBx/mmCIF format
PDB format	pdb4am8.ent.gz	649.5 KB	Display	PDB format
PDBx/mmJSON format	4am8.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/am/4am8 ftp://data.pdbj.org/pub/pdb/validation_reports/am/4am8	HTTPS FTP

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Related structure data

Related structure data	4a8pS 4a8h 4a8t S: Starting model for refinement
Similar structure data	4a8h-1 6ys6-d 4a8h-2 3txx-3 6ovw-1 3txx-4 3txx-2 4a8p-2 4jqo-d 6ywj-2 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	#215 - Nov 2017 Aspartate Transcarbamoylase similarity (6)

Deposited unit

A: PUTRESCINE CARBAMOYLTRANSFERASE

B: PUTRESCINE CARBAMOYLTRANSFERASE

C: PUTRESCINE CARBAMOYLTRANSFERASE

D: PUTRESCINE CARBAMOYLTRANSFERASE

E: PUTRESCINE CARBAMOYLTRANSFERASE

F: PUTRESCINE CARBAMOYLTRANSFERASE

hetero molecules

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

1

A: PUTRESCINE CARBAMOYLTRANSFERASE

B: PUTRESCINE CARBAMOYLTRANSFERASE

C: PUTRESCINE CARBAMOYLTRANSFERASE

hetero molecules

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

2

D: PUTRESCINE CARBAMOYLTRANSFERASE

E: PUTRESCINE CARBAMOYLTRANSFERASE

F: PUTRESCINE CARBAMOYLTRANSFERASE

hetero molecules

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

Unit cell

Length a, b, c (Å)	103.690, 130.600, 164.157
Angle α, β, γ (deg.)	90.00, 104.25, 90.00
Int Tables number	5
Space group name H-M	I121

Noncrystallographic symmetry (NCS)

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.874, 0.451, 0.183), (0.046, -0.451, 0.891), (0.485, -0.77, -0.415)	-12.419, 0.81, 51.398
2	given	(0.87, 0.083, 0.486), (0.468, -0.449, -0.761), (0.155, 0.889, -0.43)	-14.585, 45.192, 23.645
3	given	(-0.95, 0.175, -0.26), (0.131, -0.532, -0.836), (-0.285, -0.828, 0.483)	35.207, 9.73, 87.36
4	given	(-0.817, -0.206, -0.538), (-0.397, -0.476, 0.785), (-0.418, 0.855, 0.307)	36.308, 76.657, 22.671
5	given	(-0.968, -0.246, -0.056), (-0.239, 0.965, -0.104), (0.08, -0.087, -0.993)	58.359, -11.286, 0.708

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	PUTRESCINE CARBAMOYLTRANSFERASE / / PTC / PTCASE / AGMATINE CATABOLISM PROTEIN B / PUTRESCINE TRANSCARBAMOYLASE / PUTRESCINE TRANSCARBAMYLASE Mass: 40041.254 Da / Num. of mol.: 6 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) ENTEROCOCCUS FAECALIS (bacteria) / Strain: SD10 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q837U7, putrescine carbamoyltransferase

#1: Protein

PUTRESCINE CARBAMOYLTRANSFERASE /

/ PTC / PTCASE / AGMATINE CATABOLISM PROTEIN B / PUTRESCINE TRANSCARBAMOYLASE / PUTRESCINE TRANSCARBAMYLASE

Mass: 40041.254 Da / Num. of mol.: 6 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

ENTEROCOCCUS FAECALIS (bacteria) / Strain: SD10 / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q837U7,

putrescine carbamoyltransferase

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Non-polymers , 7 types, 848 molecules

#2: Chemical	ChemComp-GLN / GLUTAMINE / Glutamine Type: L-peptide linking / Mass: 146.144 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₅H₁₀N₂O₃
#3: Chemical	ChemComp-PAO / N-(PHOSPHONOACETYL)-L-ORNITHINE Mass: 254.178 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₇H₁₅N₂O₆P
#4: Chemical	ChemComp-GAI / GUANIDINE / Guanidine Mass: 59.070 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: CH₅N₃
#5: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER / Tris Mass: 122.143 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#6: Chemical	ChemComp-NI / NICKEL (II) ION / Nickel Mass: 58.693 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ni
#7: Chemical	ChemComp-ILE / ISOLEUCINE / Isoleucine Type: L-peptide linking / Mass: 131.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₃NO₂
#8: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 825 / 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: 2.35 Å³/Da / Density % sol: 48 % / Description: NONE
Crystal grow	pH: 7.5 Details: 0.02 M MAGNESIUM CHLORIDE, 30 % PEG 550 MONOMETHYLETHER, 0.1 M HEPES PH 7.5, 0.001 M PALO, 0.05 M GUANIDINIUM CHLORIDE

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.873
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Sep 19, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.873 Å / Relative weight: 1
Reflection	Resolution: 1.99→41 Å / Num. obs: 130385 / % possible obs: 90 % / Observed criterion σ(I): 2 / Redundancy: 3.8 % / R_merge(I) obs: 0.07 / Net I/σ(I): 8.6
Reflection shell	Resolution: 2→30 Å / Redundancy: 3.5 % / R_merge(I) obs: 0.34 / Mean I/σ(I) obs: 2 / % possible all: 82

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Processing

Software

Name	Version	Classification
REFMAC	5.6.0117	refinement
MOSFLM		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4A8P

4a8p

Resolution: 1.99→25 Å / Cor.coef. F_o:F_c: 0.953 / Cor.coef. F_o:F_c free: 0.94 / SU B: 6.73 / SU ML: 0.099 / Cross valid method: THROUGHOUT / ESU R: 0.205 / ESU R Free: 0.158 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20571	6567	5 %	RANDOM
R_work	0.18215	-	-	-
obs	0.18335	123626	89.77 %	-

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: 25.913 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.23 Å²	0 Å²	-0.13 Å²
2-	-	-0.41 Å²	0 Å²
3-	-	-	0.11 Å²

Refinement step

Cycle: LAST / Resolution: 1.99→25 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15543	0	178	825	16546

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.02	15981
X-RAY DIFFRACTION	r_bond_other_d	0.004	0.02	10524
X-RAY DIFFRACTION	r_angle_refined_deg	1.108	1.968	21602
X-RAY DIFFRACTION	r_angle_other_deg	1.112	3.002	25665
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.083	5	2008
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.554	24.937	711
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.595	15	2721
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.196	15	65
X-RAY DIFFRACTION	r_chiral_restr	0.065	0.2	2445
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	17843
X-RAY DIFFRACTION	r_gen_planes_other	0.003	0.02	3160
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
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

LS refinement shell

Resolution: 1.989→2.04 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.282	494	-
R_work	0.262	9821	-
obs	-	-	98.1 %

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	1.1985	-0.4263	-0.2177	1.7568	0.0549	0.8864	-0.0113	-0.0314	-0.0155	0.0837	-0.012	0.0391	0.0428	-0.0337	0.0234	0.0272	-0.0075	-0.0027	0.0161	0.0181	0.0296	16.304	4.81	28.912
2	1.3613	-0.3828	-0.4062	1.3636	0.6952	2.3672	-0.0456	-0.0511	-0.0639	0.0934	0.0582	0.0143	0.1523	0.0625	-0.0126	0.0214	0.0001	-0.0132	0.0167	0.0296	0.0633	23.287	0.041	33.181
3	1.7404	0.7673	-0.0557	1.5569	-0.4576	1.1945	-0.0325	0.026	-0.1818	-0.0049	0.0059	-0.111	0.1557	0.0836	0.0267	0.0517	0.0212	-0.0009	0.0108	0.0011	0.0537	34.687	-11.648	21.802
4	8.8357	-0.4081	-3.5411	1.1801	0.6491	1.6325	0.2138	-0.6589	0.5615	0.3212	0.0279	-0.081	0.0064	0.2751	-0.2416	0.3184	-0.0328	-0.0201	0.1798	-0.0243	0.2279	45.102	6.259	26.527
5	1.8315	-0.2938	-0.368	0.7691	0.0837	0.659	0.0396	0.1419	-0.0062	-0.0679	-0.0334	-0.0082	0.0069	0.0196	-0.0061	0.058	-0.0068	-0.0407	0.0181	0.0082	0.0395	27.834	0.196	18.185
6	4.885	0.1005	0.5449	8.7851	1.4424	4.56	-0.0281	-0.0134	0.0962	-0.139	-0.1581	0.5291	-0.1531	-0.2234	0.1861	0.0634	-0.0041	0.0165	0.1935	0.0134	0.1713	-9.293	17.047	45
7	1.2175	0.1164	-0.5678	1.1409	-0.496	1.4639	0.0407	0.0493	0.0312	-0.1146	0.0037	0.0632	-0.0179	-0.0891	-0.0444	0.0317	0.0126	-0.0192	0.0177	0.0046	0.0303	12.559	29.487	17.61
8	0.0004	0.0012	0.0007	0.0069	0.006	0.0068	0.0003	-0.0015	-0.0144	-0.0014	0.0383	-0.0562	0.0123	0.0589	-0.0385	0.5332	0.0839	0.0532	0.7072	-0.0736	0.6029	32.006	18.294	22.415
9	1.1362	0.0396	-0.4214	2.558	-0.2698	1.1555	0.0679	0.04	-0.0171	-0.2344	-0.0443	-0.0994	-0.0089	-0.0098	-0.0237	0.0552	0.0185	0.0014	0.0444	0.0077	0.0098	22.177	30.218	13.511
10	1.5528	0.1146	0.5358	0.9544	0.1173	2.5913	0.0851	0.0269	0.1866	-0.0105	-0.0329	-0.0626	-0.2143	0.0577	-0.0521	0.1008	0.0248	0.0549	0.0175	0.0259	0.0726	26.704	48.931	10.755
11	1.4556	1.2475	-0.0066	2.0443	-0.2396	0.5939	0.0877	-0.142	0.1953	0.1572	-0.0202	-0.0218	-0.2873	0.0214	-0.0674	0.1673	0.0064	0.0497	0.0923	-0.0275	0.1059	23.126	49.018	23.569
12	2.2005	1.7544	0.239	5.6013	-0.4821	1.0779	-0.1973	0.1403	-0.1071	-0.2674	0.0995	0.2761	-0.0226	-0.266	0.0978	0.0967	-0.0066	-0.0448	0.1219	-0.042	0.1307	4.045	6.961	12.827
13	1.0137	0.1407	0.0049	1.642	0.586	1.7114	-0.0102	-0.0059	-0.0403	0.0829	0.0308	0.0885	0.0058	-0.0856	-0.0206	0.0093	0.0092	0.0118	0.0225	0.0274	0.0424	7.346	24.456	43.946
14	2.2114	-4.5075	0.1107	9.1897	-0.2263	0.0076	-0.0332	-0.0336	0.0324	0.0509	0.0495	-0.0633	-0.0116	0.0138	-0.0163	0.371	-0.0172	0.0188	0.3035	-0.0003	0.2854	24.921	35.685	37.037
15	0.7516	-0.2708	0.4381	1.308	-0.4234	2.3611	-0.0032	-0.1181	0.0383	0.2368	0.0333	0.0084	-0.0905	-0.0358	-0.0302	0.0702	0.0189	0.0078	0.0384	-0.0116	0.051	13.602	29.807	54.651
16	1.5478	-0.3488	0.1688	1.3572	0.0253	0.8751	-0.036	-0.2605	-0.0249	0.2729	0.0671	-0.0977	-0.0044	0.0515	-0.031	0.1635	0.0163	-0.0236	0.1429	0.019	0.0624	20.934	20.543	65.752
17	2.7168	-4.0441	0.9612	8.6151	-3.4073	2.6216	-0.001	0.0342	0.1778	-0.0075	-0.008	0.0082	-0.0056	-0.2144	0.0089	0.0034	0.0092	0.0032	0.0623	-0.0185	0.0842	3.574	27.775	44.08
18	2.9658	-0.5026	-0.8663	2.5825	2.8343	9.0455	0.0323	0.4289	-0.0164	-0.1559	-0.046	0.1715	-0.0931	-0.4006	0.0136	0.0627	0.027	-0.0656	0.1371	0.0455	0.1847	-5.207	34.023	18.984
19	1.5547	-0.4071	-0.6663	1.2214	0.1718	1.1302	0.0281	-0.0031	0.0344	0.0043	0.0106	-0.0843	-0.032	0.0398	-0.0386	0.0451	0.0314	-0.0059	0.0446	0.0198	0.0436	35.257	48.969	-18.815
20	0.0208	-0.1136	0.164	4.2426	-6.2562	9.2571	0.0541	0.0506	0.0212	-0.1888	0.3001	0.2753	0.1955	-0.4021	-0.3542	0.3307	-0.0146	-0.0055	0.418	0.022	0.461	18.818	31.774	-20.65
21	1.1214	-0.7355	-0.0927	1.5404	0.0739	0.7261	0.0113	-0.0361	0.0513	0.1209	-0.008	0.0393	-0.0873	-0.0363	-0.0034	0.0536	0.0282	0.0109	0.066	0.0236	0.0273	21.182	57.625	-14.017
22	2.3976	-1.6263	0.5462	1.2429	-0.5571	0.56	0.1138	0.1821	-0.0276	-0.1292	-0.0595	0.048	-0.0076	-0.0491	-0.0542	0.1156	0.0311	0.0055	0.0997	0.0336	0.0516	19.543	63.817	-27.146
23	3.5937	-5.1467	-1.2265	7.4159	1.78	0.4322	-0.2377	-0.2557	0.1094	0.3676	0.3303	-0.2555	0.1009	0.0792	-0.0927	0.1162	0.0819	-0.0728	0.1915	0.0523	0.2317	46.158	35.587	-8.174
24	5.0273	2.3401	-3.5136	1.1021	-1.6464	2.4816	-0.1025	0.3605	-0.0984	-0.0228	0.1143	-0.0192	0.017	-0.2358	-0.0118	0.2525	-0.0286	0.0421	0.2945	-0.0396	0.3614	63.069	24.361	-26.487
25	0.7241	-0.0421	0.0154	1.2485	-0.4186	1.7574	0.0434	0.1101	0.0354	-0.1836	-0.0112	-0.0509	-0.0791	-0.0561	-0.0323	0.0758	0.0638	0.0139	0.0949	0.0079	0.077	44.243	43.173	-44.15
26	10.9322	-2.0811	5.6298	3.2773	3.7057	10.8271	-0.2755	-0.2408	-0.0591	-0.031	-0.5461	0.5413	-0.3168	-1.1412	0.8217	0.3478	0.1243	0.0614	0.4624	0.0776	0.4295	24.337	46.381	-38.444
27	0.244	0.0859	-0.0498	1.3255	0.658	2.1047	0.0115	0.1175	0.0117	-0.2656	-0.0424	0.0325	-0.1146	-0.1239	0.0309	0.1616	0.0817	-0.0083	0.1551	0.0314	0.0886	36.799	45.667	-55.34
28	1.3741	0.4227	0.2306	3.0627	0.0591	0.9	0.0276	0.1333	-0.0709	-0.2799	-0.0052	0.2794	0.0335	-0.2052	-0.0223	0.2818	0.0718	-0.0372	0.2902	-0.0112	0.112	31.92	36.808	-68.358
29	0.5045	0.429	0.6731	1.4525	1.1791	1.3426	0.1221	0.0445	-0.1394	-0.2354	-0.1124	0.0613	0.0555	-0.1299	-0.0096	0.242	0.0497	0.0117	0.2574	-0.0392	0.1649	38.827	27.491	-59.651
30	0.6011	-0.0079	0.107	1.4424	2.0359	3.5039	0.0746	-0.1211	0.2276	-0.1114	0.0627	-0.2454	-0.3658	0.2161	-0.1372	0.1657	0.0034	0.0171	0.1591	0.0185	0.2075	49.934	54.848	-29.788
31	0.9748	-0.2123	0.2312	1.7377	-0.1832	1.1831	0.0138	0.0234	-0.2081	-0.0741	0.0196	-0.0404	0.0637	-0.0319	-0.0333	0.0133	0.0159	-0.0029	0.0624	0.0099	0.0968	40.753	22.553	-25.564
32	0.5434	0.308	1.8891	0.1881	1.1097	6.9609	-0.1829	-0.1396	0.0949	-0.1274	-0.1472	0.1	-0.4498	-0.8944	0.3302	0.3779	0.0098	-0.1421	0.5672	-0.0867	0.4104	29.377	27.98	-41.548
33	1.4793	0.4372	-0.707	1.3378	-0.5165	1.3801	-0.0077	0.0114	-0.314	-0.0838	0.0125	-0.0328	0.2518	-0.0827	-0.0049	0.0681	0.0054	-0.0484	0.0796	0.0031	0.1896	31.534	12.872	-26.523
34	2.1646	-0.3402	-0.2214	1.3728	0.6383	1.4973	0.0076	0.0873	-0.3501	-0.0403	-0.046	0.166	0.162	-0.1971	0.0383	0.1088	-0.056	-0.0368	0.1606	0.0654	0.2686	19.747	6.54	-21.109
35	2.8231	1.2042	-0.4156	1.2192	-0.1276	0.4877	0.1471	-0.3701	-0.2291	0.2795	-0.0774	0.0842	0.1131	-0.2015	-0.0696	0.142	-0.0446	-0.0376	0.2364	0.0894	0.1699	24.407	16.551	-12.163
36	2.6208	2.8099	-1.9057	5.9339	-4.3411	3.2434	0.1519	-0.0291	-0.0368	0.121	-0.3712	-0.3858	-0.1316	0.283	0.2194	0.0888	0.0576	0.0572	0.1924	-0.0243	0.2164	57.778	30.927	-39.77

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 81
2	X-RAY DIFFRACTION	2	A	82 - 154
3	X-RAY DIFFRACTION	3	A	155 - 229
4	X-RAY DIFFRACTION	4	A	230 - 241
5	X-RAY DIFFRACTION	5	A	242 - 320
6	X-RAY DIFFRACTION	6	A	321 - 337
7	X-RAY DIFFRACTION	7	B	1 - 72
8	X-RAY DIFFRACTION	8	B	73 - 84
9	X-RAY DIFFRACTION	9	B	85 - 152
10	X-RAY DIFFRACTION	10	B	153 - 234
11	X-RAY DIFFRACTION	11	B	235 - 308
12	X-RAY DIFFRACTION	12	B	309 - 339
13	X-RAY DIFFRACTION	13	C	1 - 74
14	X-RAY DIFFRACTION	14	C	75 - 86
15	X-RAY DIFFRACTION	15	C	87 - 187
16	X-RAY DIFFRACTION	16	C	188 - 295
17	X-RAY DIFFRACTION	17	C	296 - 315
18	X-RAY DIFFRACTION	18	C	316 - 337
19	X-RAY DIFFRACTION	19	D	1 - 74
20	X-RAY DIFFRACTION	20	D	75 - 87
21	X-RAY DIFFRACTION	21	D	88 - 226
22	X-RAY DIFFRACTION	22	D	227 - 307
23	X-RAY DIFFRACTION	23	D	308 - 328
24	X-RAY DIFFRACTION	24	D	329 - 351
25	X-RAY DIFFRACTION	25	E	1 - 72
26	X-RAY DIFFRACTION	26	E	73 - 80
27	X-RAY DIFFRACTION	27	E	84 - 188
28	X-RAY DIFFRACTION	28	E	189 - 258
29	X-RAY DIFFRACTION	29	E	259 - 300
30	X-RAY DIFFRACTION	30	E	301 - 336
31	X-RAY DIFFRACTION	31	F	1 - 70
32	X-RAY DIFFRACTION	32	F	71 - 87
33	X-RAY DIFFRACTION	33	F	88 - 187
34	X-RAY DIFFRACTION	34	F	188 - 246
35	X-RAY DIFFRACTION	35	F	247 - 307
36	X-RAY DIFFRACTION	36	F	308 - 336

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