PDB-4dz4: X-ray crystal structure of a hypothetical Agmatinase from Burkhol...

ID or keywords:

Entry

Database: PDB / ID: 4dz4

Title

X-ray crystal structure of a hypothetical Agmatinase from Burkholderia thailandensis

Components

Agmatinase

Keywords

HYDROLASE / Agmatinase / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease / SSGCID

Function / homology

Function and homology information

agmatinase / putrescine biosynthetic process from arginine, via agmatine / agmatinase activity / metal ion binding
Similarity search - Function

Biological species

Burkholderia thailandensis (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.7 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: Plos One / Year: 2013
Title: Combining functional and structural genomics to sample the essential Burkholderia structome.
Authors: Baugh, L. / Gallagher, L.A. / Patrapuvich, R. / Clifton, M.C. / Gardberg, A.S. / Edwards, T.E. / Armour, B. / Begley, D.W. / Dieterich, S.H. / Dranow, D.M. / Abendroth, J. / Fairman, J.W. / ...

History

Deposition	Feb 29, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 28, 2012	Provider: repository / Type: Initial release
Revision 1.1	Oct 30, 2013	Group: Database references
Revision 1.2	Feb 28, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_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_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 / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 2.0	Feb 12, 2025	Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Non-polymer description / Structure summary Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_entity_nonpoly / pdbx_entry_details / pdbx_nonpoly_scheme / pdbx_struct_conn_angle / pdbx_validate_close_contact / struct_conn Item: _atom_site.auth_comp_id / _atom_site.label_comp_id ..._atom_site.auth_comp_id / _atom_site.label_comp_id / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.comp_id / _pdbx_entity_nonpoly.name / _pdbx_nonpoly_scheme.mon_id / _pdbx_nonpoly_scheme.pdb_mon_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_validate_close_contact.auth_comp_id_1 / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_label_comp_id

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4dz4.cif.gz	740.2 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/dz/4dz4 ftp://data.pdbj.org/pub/pdb/validation_reports/dz/4dz4	HTTPS FTP

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Related structure data

Related structure data	3d63C 3dahC 3eizC 3ej2C 3ek2C 3ezoC 3f0fC 3ftpC 3gk0C 3gk3C 3gvfC 3gwaC 3gweC 3imlC 3sz8C 3t4cC 3tmlC 3tmqC 3txyC 3u7jC 3ue9C 3uk1C 3uk2C 3undC 3uptC 3urrC 3uw1C 3uw2C 3uw3C 3v2iC 3v7nC 3v8hC 3v9oC 3v9pC 3vavC 4ddoC 4dfeC 4dheC 4dhkC 4dutC 4e4tC 4efiC 4eg0C 4egjC 4ek2C 4eqyC 4ewgC 4exqC 4f2gC 4f32C 4f3nC 4f3yC 4f4hC 4f7dC 4fk8C 4fryC 4g1kC 4g67C 4ghkC 4h3yC 4h3zC 4h4gC C: citing same article (ref.)
Similar structure data	7lba-1 7lba-2 1woh-d 1woi-d 7lba-3 7lox-1 3niq-1 1wog-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
Other databases	TargetTrack: ButhA.00719.a

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#137 - May 2011 Cytochrome bc1 similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1)

Deposited unit

A: Agmatinase

B: Agmatinase

C: Agmatinase

D: Agmatinase

E: Agmatinase

F: Agmatinase

hetero molecules

214 kDa, 6 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)	99.080, 101.250, 102.990
Angle α, β, γ (deg.)	90.000, 97.090, 90.000
Int Tables number	4
Space group name H-M	P12₁1

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	THR	THR	GLY	GLY	A	A	4 - 318	8 - 322
2	1	THR	THR	GLY	GLY	B	B	4 - 318	8 - 322
1	2	THR	THR	GLY	GLY	A	A	4 - 318	8 - 322
2	2	THR	THR	GLY	GLY	C	C	4 - 318	8 - 322
1	3	THR	THR	ALA	ALA	A	A	4 - 319	8 - 323
2	3	THR	THR	ALA	ALA	D	D	4 - 319	8 - 323
1	4	THR	THR	ALA	ALA	A	A	4 - 319	8 - 323
2	4	THR	THR	ALA	ALA	E	E	4 - 319	8 - 323
1	5	THR	THR	GLY	GLY	A	A	4 - 318	8 - 322
2	5	THR	THR	GLY	GLY	F	F	4 - 318	8 - 322
1	6	THR	THR	ALA	ALA	B	B	4 - 317	8 - 321
2	6	THR	THR	ALA	ALA	C	C	4 - 317	8 - 321
1	7	GLU	GLU	ALA	ALA	B	B	3 - 319	7 - 323
2	7	GLU	GLU	ALA	ALA	D	D	3 - 319	7 - 323
1	8	THR	THR	ALA	ALA	B	B	4 - 319	8 - 323
2	8	THR	THR	ALA	ALA	E	E	4 - 319	8 - 323
1	9	THR	THR	ALA	ALA	B	B	4 - 317	8 - 321
2	9	THR	THR	ALA	ALA	F	F	4 - 317	8 - 321
1	10	THR	THR	ALA	ALA	C	C	4 - 317	8 - 321
2	10	THR	THR	ALA	ALA	D	D	4 - 317	8 - 321
1	11	THR	THR	ALA	ALA	C	C	4 - 317	8 - 321
2	11	THR	THR	ALA	ALA	E	E	4 - 317	8 - 321
1	12	THR	THR	GLY	GLY	C	C	4 - 318	8 - 322
2	12	THR	THR	GLY	GLY	F	F	4 - 318	8 - 322
1	13	THR	THR	ARG	ARG	D	D	4 - 320	8 - 324
2	13	THR	THR	ARG	ARG	E	E	4 - 320	8 - 324
1	14	THR	THR	ALA	ALA	D	D	4 - 317	8 - 321
2	14	THR	THR	ALA	ALA	F	F	4 - 317	8 - 321
1	15	THR	THR	ALA	ALA	E	E	4 - 317	8 - 321
2	15	THR	THR	ALA	ALA	F	F	4 - 317	8 - 321

NCS ensembles :

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

#1: Protein	Agmatinase Mass: 34837.223 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia thailandensis (bacteria) / Strain: E264 / ATCC 700388 / DSM 13276 / CIP 106301 / Gene: BTH_II1941 / Production host: Escherichia coli (E. coli) / References: UniProt: Q2T3W4, agmatinase
#2: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mn
#3: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 47 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-UNL / UNKNOWN LIGAND Mass: 103.120 Da / Num. of mol.: 14 / Source method: obtained synthetically
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1784 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.45 Å³/Da / Density % sol: 49.85 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 20% PEG-3350, 200 mM Sodium citrate tribasic, 38.9 mg/ml ButhA.00719.a.A1 PS01293, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 290K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

ROTATING ANODE / Type: RIGAKU FR-E+ SUPERBRIGHT / Wavelength: 1.54 Å

Detector

Type: RIGAKU SATURN 944+ / Detector: CCD / Date: Dec 27, 2011

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1.54 Å / Relative weight: 1

Reflection

Resolution: 1.7→102.2 Å / Num. all: 221350 / Num. obs: 220002 / % possible obs: 99.4 % / Observed criterion σ(F): 220002 / Observed criterion σ(I): 220002 / R_merge(I) obs: 0.063 / Net I/σ(I): 23.53

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
1.7-1.74		0.518	2.84	62434	15879	97.1
1.74-1.79		0.446	3.93	86924	15826	99.7
1.79-1.84		0.379	4.57	90442	15492	99.8
1.84-1.9		0.323	5.64	91190	14949	99.7
1.9-1.96		0.259	7.53	86406	14338	98.7
1.96-2.03		0.199	9.17	95579	14137	99.9
2.03-2.11		0.186	11.1	87058	13366	98.2
2.11-2.19		0.128	16.86	110059	13078	99.9
2.19-2.29		0.12	20.11	110001	12442	98.9
2.29-2.4		0.101	23.09	120621	11962	99.8
2.4-2.53		0.09	26.22	122746	11441	99.8
2.53-2.69		0.082	30.27	123514	10784	99.8
2.69-2.87		0.067	36.92	138510	10138	99.9
2.87-3.1		0.06	41.7	142838	9480	99.7
3.1-3.4		0.049	49.54	131363	8711	99.9
3.4-3.8		0.041	61.91	114036	7918	99.9
3.8-4.39		0.035	70.86	100496	6942	99.6
4.39-5.38		0.031	75.04	89482	5935	99.9
5.38-7.6		0.035	68.02	69281	4617	100
	7.6	0.031	82.32	36128	2567	99.4

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHASER		phasing
REFMAC	5.6.0117	refinement
PDB_EXTRACT	3.1	data extraction
JDirector		data collection
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.7→50 Å / Cor.coef. F_o:F_c: 0.969 / Cor.coef. F_o:F_c free: 0.962 / Occupancy max: 1 / Occupancy min: 0.46 / SU B: 3.099 / SU ML: 0.054 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.089 / ESU R Free: 0.085 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.175	11047	5 %	RANDOM
R_work	0.1525	-	-	-
obs	0.1536	219976	99.4 %	-

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: 49.69 Å² / B_iso mean: 17.463 Å² / B_iso min: 5.49 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.44 Å²	0 Å²	-0.32 Å²
2-	-	-0.29 Å²	0 Å²
3-	-	-	0.65 Å²

Refinement step

Cycle: LAST / Resolution: 1.7→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14296	0	214	1784	16294

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.02	14863
X-RAY DIFFRACTION	r_angle_refined_deg	1.446	1.953	20246
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.192	5	1910
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	31.136	23.132	629
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.086	15	2082
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.68	15	99
X-RAY DIFFRACTION	r_chiral_restr	0.104	0.2	2275
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.021	11453

Refine LS restraints NCS

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

LS refinement shell

Resolution: 1.7→1.744 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.279	784	-
R_work	0.255	14849	-
all	-	15633	-
obs	-	-	97.02 %

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	0.5455	0.015	0.0619	0.891	-0.1632	0.6276	-0.0184	0.1253	-0.0185	-0.1331	0.0261	0.0898	0.0478	-0.0858	-0.0076	0.0354	-0.0052	-0.0223	0.0493	-0.0079	0.0174	41.1406	50.6842	61.3925
2	1.3963	4.2419	3.2166	14.057	10.4622	7.9794	-0.4237	0.1591	0.2751	-1.8719	-0.1638	1.0362	-1.1801	-0.2548	0.5875	0.6012	0.0878	-0.2704	0.7398	0.148	0.2765	55.1676	65.6051	45.9105
3	1.6287	0.2775	0.4171	1.1154	-0.4861	1.519	0.0011	0.1647	0.0156	-0.1367	-0.0011	0.02	-0.1372	0.0397	0	0.0627	-0.001	-0.0232	0.045	0.0283	0.0645	43.9318	73.7767	58.3171
4	1.3175	-0.1657	3.5435	3.2059	2.923	13.1197	-0.0771	-0.2044	0.01	0.1629	-0.1682	0.2804	-0.0559	-0.7793	0.2453	0.0622	-0.0048	0.0363	0.1213	0.0355	0.2741	30.0555	72.9852	64.9667
5	0.8306	0.2679	0.2241	0.732	0.1657	0.8454	-0.018	0.0904	0.068	-0.0918	-0.006	0.0958	-0.0351	-0.0626	0.0239	0.0307	0.0009	-0.01	0.0263	0.0103	0.0225	42.1617	61.4641	68.4164
6	5.3318	0.5912	2.1271	10.7909	-0.6928	7.581	-0.1065	0.3846	0.4493	-0.4944	0.0486	0.8333	-0.6546	-0.6549	0.0579	0.1017	0.0442	-0.0201	0.1889	0.0202	0.1622	22.804	54.8808	64.2123
7	0.787	2.6987	2.4922	9.2595	8.5506	7.906	-0.072	0.0394	-0.0046	-0.2257	0.1026	0.0006	-0.2457	0.1209	-0.0306	0.2166	-0.0056	0.0007	0.1375	-0.0228	0.1588	45.3518	34.9185	47.7265
8	0.5543	-0.0632	0.2644	0.5719	0.0529	0.817	0.0164	0.1396	-0.1241	-0.1331	-0.0171	-0.002	0.0881	-0.0152	0.0007	0.048	-0.011	0.0047	0.0498	-0.0322	0.0427	53.1054	32.2217	68.0015
9	1.4479	-0.0575	0.2934	0.6275	-0.1699	0.6572	0.0233	-0.064	-0.1944	0.0254	0.0093	0.0307	0.1284	-0.059	-0.0326	0.0413	-0.0108	0.009	0.0091	0.0029	0.0448	55.3665	23.2921	88.5754
10	13.0836	7.3934	0.253	18.0595	-0.6043	5.7141	-0.0104	0.5123	-0.4108	-0.2051	0.2438	-0.4089	0.3231	0.4756	-0.2333	0.0535	0.0582	0.027	0.0996	-0.0199	0.1105	78.1074	20.9893	81.1051
11	0.661	0.1572	0.1127	0.5862	0.0307	0.7063	-0.0131	0.087	-0.1478	-0.0409	0.0172	-0.0469	0.1138	0.046	-0.004	0.0227	0.0022	0.0066	0.0276	-0.0115	0.0372	64.2015	28.867	78.6609
12	4.2599	0.5639	2.1743	4.7391	1.14	1.3009	0.3392	0.4816	-0.6514	-0.3751	0.0967	-0.0777	0.2857	0.2982	-0.4358	0.5974	0.1177	-0.0338	0.2295	-0.028	0.2188	59.7964	13.0192	62.9262
13	0.633	0.1274	0.012	0.8451	0.0921	0.6	-0.0298	0.1759	0.0435	-0.1609	0.0259	-0.1216	-0.0628	0.1368	0.0039	0.0524	-0.0092	0.0214	0.0865	0.0188	0.0429	80.9867	59.9769	61.3585
14	2.8497	-2.3774	-0.1237	12.9083	7.3932	4.8756	0.875	0.4678	-0.2862	-1.8257	-0.6199	0.3581	-0.5859	-0.0037	-0.2551	0.6827	-0.0538	-0.2342	0.5761	0.0979	0.2748	66.9478	42.5657	46.5388
15	0.7831	-0.1099	0.0336	0.7121	-0.0271	0.5319	0.0257	0.2744	-0.0341	-0.288	-0.0033	-0.0446	0.1071	0.0128	-0.0224	0.1364	-0.0121	0.0234	0.1412	-0.0314	0.0731	76.7123	38.115	54.5053
16	5.4162	1.0458	-4.8583	2.9981	-2.3379	9.0406	-0.0329	-0.0808	-0.3369	-0.0933	-0.137	-0.4719	0.1548	0.594	0.1699	0.0973	0.0264	-0.0098	0.1164	-0.0263	0.1354	89.3737	34.5637	66.6301
17	0.5586	0.1679	0.0057	0.5957	-0.07	0.5681	-0.0079	0.1447	-0.0431	-0.1077	-0.0059	-0.1415	0.0062	0.1127	0.0138	0.0461	-0.001	0.0125	0.0686	-0.0002	0.043	80.9869	48.0234	66.6483
18	7.1411	-0.1363	-0.1145	16.1926	-0.9148	0.0542	-0.288	0.9685	-0.3152	-0.7862	0.2726	-1.5505	0.0433	-0.0385	0.0154	0.2025	0.051	0.136	0.5936	-0.0729	0.2464	100.1242	54.5508	61.7018
19	9.5639	6.583	1.6768	14.6567	0.2987	7.8599	0.1267	-0.8551	0.7614	0.8047	-0.0808	0.3746	-0.845	-0.0098	-0.046	0.1414	0.0082	0.0189	0.1332	-0.0524	0.11	65.9154	65.9743	113.6158
20	0.7732	-0.0094	0.1265	0.6275	0.0436	0.5999	0.0054	-0.1419	0.0133	0.1541	-0.0063	0.0688	0.0234	-0.0627	0.0009	0.0389	-0.0026	0.0164	0.0307	-0.0026	0.0114	47.1618	54.9754	105.3753
21	11.9596	-2.5773	2.7599	1.0357	-0.19	0.9821	0.0353	-1.0357	-1.7624	0.3289	0.3322	0.4679	0.3242	-0.1471	-0.3675	0.3766	-0.0459	0.0155	0.2915	0.17	0.3657	29.6583	40.7066	92.945
22	1.1191	-0.2806	-0.1267	0.6602	0.3599	0.9962	-0.0314	-0.0614	-0.1517	0.0641	0.0102	0.181	0.1979	-0.1869	0.0212	0.0483	-0.0223	-0.0077	0.0761	0.0071	0.0742	28.9803	54.5553	91.9557
23	3.9492	1.594	-4.364	4.9143	-5.4909	12.9323	0.0633	0.0887	0.2761	0.0918	-0.0231	0.2375	-0.3156	-0.178	-0.0403	0.0213	0.0215	-0.0214	0.03	-0.0316	0.0939	28.8695	69.9458	96.7135
24	0.6682	-0.124	-0.1638	0.5774	0.0786	0.7704	-0.0265	-0.0445	0.0662	0.0566	0.01	0.0559	-0.0407	-0.0373	0.0166	0.0112	0.0034	-0.0032	0.0086	0.0001	0.0314	43.4465	62.7127	96.5316
25	1.8638	0.0025	0.3034	1.5227	-0.1286	1.6816	0.0756	-0.2812	-0.169	0.2799	-0.0311	-0.0537	0.1623	-0.0263	-0.0446	0.0745	-0.0148	-0.0157	0.0434	0.0275	0.0256	63.2525	45.0931	110.7772
26	0.6973	-0.0083	-0.0922	0.768	-0.0829	0.6996	-0.0095	-0.1007	0.034	0.1404	0.0037	-0.0997	-0.043	0.0591	0.0058	0.027	-0.0002	-0.0188	0.018	-0.004	0.0195	78.6312	53.6676	103.4443
27	6.7345	-2.3484	-3.5952	4.147	0.5486	2.0732	0.1998	-0.5424	0.7107	0.3249	0.1265	-0.528	-0.2305	0.3054	-0.3263	0.2594	-0.0398	-0.0638	0.1135	0.001	0.1581	92.946	65.151	92.855
28	0.806	-0.3247	0.0833	0.784	-0.146	0.5537	-0.0367	-0.0182	0.1083	-0.0014	0.0256	-0.1835	-0.1209	0.1707	0.011	0.0455	-0.024	0.0069	0.0805	0.0023	0.0818	93.7298	53.6823	91.323
29	14.7802	2.5986	-2.8457	9.5285	-3.6606	28.8521	-0.1697	0.068	-0.3627	-0.447	-0.1871	-0.5407	0.9806	0.3744	0.3567	0.0615	0.035	0.0107	0.0281	-0.0202	0.1176	91.2715	34.3098	86.5705
30	0.7898	-0.0663	0.2108	0.5464	-0.0933	0.7714	-0.0159	-0.0142	-0.0489	0.0428	-0.0008	-0.0925	0.0672	0.0604	0.0167	0.0126	0.0058	-0.0016	0.0091	-0.004	0.035	81.4283	44.28	95.7592
31	0.5405	-0.2391	-0.2976	2.2184	0.6555	1.2062	-0.0366	0.2134	0.146	-0.3531	0.0347	-0.0219	-0.208	0.0859	0.0018	0.1017	-0.064	-0.0189	0.1257	0.068	0.0704	72.4894	78.0877	62.5677
32	0.7202	0.0652	0.1104	0.6104	0.0499	0.7436	-0.0428	0.0882	0.144	-0.0499	-0.0028	-0.0417	-0.1132	0.0916	0.0457	0.0262	-0.0135	-0.004	0.0253	0.0134	0.0587	71.3139	80.0184	79.5306
33	0.927	0.0754	0.4487	1.1577	-0.0233	0.9882	0.0062	-0.0966	0.1768	0.0875	-0.0316	-0.0553	-0.1351	0.069	0.0253	0.0508	-0.0102	-0.0024	0.0407	-0.0191	0.0746	61.7211	85.9701	94.7672
34	5.4121	5.2998	0.7444	8.4645	0.4075	0.6382	-0.1628	0.2978	0.4468	-0.0771	0.1716	0.4541	-0.2304	-0.16	-0.0088	0.0983	0.0686	0.0012	0.1261	0.0285	0.1115	47.0797	88.8837	84.734
35	0.8469	0.351	-0.0425	0.7376	-0.2846	0.6988	-0.017	0.0564	0.1341	-0.0089	0.0027	0.0361	-0.0966	-0.0112	0.0143	0.0233	0.0009	-0.0128	0.0153	0.0062	0.0345	58.5447	77.9193	81.0118
36	3.3042	2.1773	0.7115	4.1524	-0.3113	5.0487	-0.0738	0.1253	0.7232	-0.0721	-0.0091	0.2384	-0.8472	-0.1823	0.0829	0.1653	0.0251	0.0105	0.1073	0.0471	0.1837	61.4182	93.2352	69.0088

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	4 - 166
2	X-RAY DIFFRACTION	2	A	167 - 173
3	X-RAY DIFFRACTION	3	A	174 - 220
4	X-RAY DIFFRACTION	4	A	221 - 234
5	X-RAY DIFFRACTION	5	A	235 - 312
6	X-RAY DIFFRACTION	6	A	313 - 318
7	X-RAY DIFFRACTION	7	B	-2 - 6
8	X-RAY DIFFRACTION	8	B	7 - 98
9	X-RAY DIFFRACTION	9	B	99 - 217
10	X-RAY DIFFRACTION	10	B	218 - 227
11	X-RAY DIFFRACTION	11	B	228 - 314
12	X-RAY DIFFRACTION	12	B	315 - 320
13	X-RAY DIFFRACTION	13	C	4 - 164
14	X-RAY DIFFRACTION	14	C	165 - 171
15	X-RAY DIFFRACTION	15	C	172 - 216
16	X-RAY DIFFRACTION	16	C	217 - 230
17	X-RAY DIFFRACTION	17	C	231 - 313
18	X-RAY DIFFRACTION	18	C	314 - 318
19	X-RAY DIFFRACTION	19	D	3 - 10
20	X-RAY DIFFRACTION	20	D	11 - 164
21	X-RAY DIFFRACTION	21	D	165 - 171
22	X-RAY DIFFRACTION	22	D	172 - 218
23	X-RAY DIFFRACTION	23	D	219 - 235
24	X-RAY DIFFRACTION	24	D	236 - 320
25	X-RAY DIFFRACTION	25	E	4 - 42
26	X-RAY DIFFRACTION	26	E	43 - 162
27	X-RAY DIFFRACTION	27	E	163 - 171
28	X-RAY DIFFRACTION	28	E	172 - 217
29	X-RAY DIFFRACTION	29	E	218 - 223
30	X-RAY DIFFRACTION	30	E	224 - 320
31	X-RAY DIFFRACTION	31	F	4 - 45
32	X-RAY DIFFRACTION	32	F	46 - 146
33	X-RAY DIFFRACTION	33	F	147 - 215
34	X-RAY DIFFRACTION	34	F	216 - 233
35	X-RAY DIFFRACTION	35	F	234 - 311
36	X-RAY DIFFRACTION	36	F	312 - 318

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