PDB-1obn: ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE-...

ID or keywords:

Entry

Database: PDB / ID: 1obn

Title

ISOPENICILLIN N SYNTHASE aminoadipoyl-cysteinyl-aminobutyrate-FE-NO COMPLEX

Components

ISOPENICILLIN N SYNTHETASE

Keywords

OXIDOREDUCTASE / B-LACTAM ANTIBIOTIC / OXYGENASE / PENICILLIN BIOSYNTHESIS

Function / homology

Function and homology information

isopenicillin-N synthase / isopenicillin-N synthase activity / penicillin biosynthetic process / L-ascorbic acid binding / iron ion binding / cytosol
Similarity search - Function

Biological species

Emericella nidulans (mold)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 1.3 Å

Authors

Long, A.J. / Clifton, I.J. / Roach, P.L. / Baldwin, J.E. / Schofield, C.J. / Rutledge, P.J.

Citation

Journal: Biochem.J. / Year: 2003
Title: Structural Studies on the Reaction of Isopenicillin N Synthase with the Substrate Analogue Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D-Alpha-Aminobutyrate.
Authors: Long, A.J. / Clifton, I.J. / Roach, P.L. / Baldwin, J.E. / Schofield, C.J. / Rutledge, P.J.

History

Deposition	Jan 31, 2003	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 2, 2004	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Jan 30, 2013	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Non-polymer description
Revision 1.3	Jul 5, 2017	Group: Refinement description / Category: software
Revision 1.4	Oct 24, 2018	Group: Data collection / Source and taxonomy / Category: entity_src_gen / Item: _entity_src_gen.gene_src_strain
Revision 1.5	Dec 13, 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_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_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_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_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 1.6	May 8, 2024	Group: Source and taxonomy / Category: entity_src_gen Item: _entity_src_gen.gene_src_common_name / _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id / _entity_src_gen.pdbx_gene_src_scientific_name

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	1obn.cif.gz	88.9 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	1obn_validation.pdf.gz	707.1 KB	Display	wwPDB validaton report
Full document	1obn_full_validation.pdf.gz	709.1 KB	Display
Data in XML	1obn_validation.xml.gz	16.7 KB	Display
Data in CIF	1obn_validation.cif.gz	24.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ob/1obn ftp://data.pdbj.org/pub/pdb/validation_reports/ob/1obn	HTTPS FTP

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Related structure data

Related structure data	1oc1C 1blzS 1bk0 1hb1 1hb2 1hb3 1hb4 1ips 1qiq 1qje 1qjf S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1hb2-d 2ivi-d 1w04-d 2bu9-d 1w3x-d 2ve1-d 2vcm-d 2ivj-d 2jb4-d 1odn-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	#240 - Dec 2019 Hypoxia-Inducible Factors similarity (3) #111 - Mar 2009 Hydrogenase similarity (1) #244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #147 - Mar 2012 Rhodopsin similarity (1) #61 - Jan 2005 Phenylalanine Hydroxylase similarity (1)

Deposited unit

A: ISOPENICILLIN N SYNTHETASE

hetero molecules

38.1 kDa, 1 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)	46.750, 71.350, 101.200
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 1 molecules A

#1: Protein	ISOPENICILLIN N SYNTHETASE / ISOPENICILLIN N SYNTHASE Mass: 37563.836 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139) (mold) Plasmid: PJB703 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): NM554 / References: UniProt: P05326

#1: Protein

ISOPENICILLIN N SYNTHETASE / ISOPENICILLIN N SYNTHASE

Mass: 37563.836 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139) (mold)
Plasmid: PJB703 / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): NM554 / References: UniProt: P05326

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Non-polymers , 5 types, 259 molecules

#2: Chemical	ChemComp-ASV / DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE Mass: 347.387 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₃H₂₁N₃O₆S
#3: Chemical	ChemComp-FE2 / FE (II) ION Mass: 55.845 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Fe
#4: Chemical	ChemComp-HOA / HYDROXYAMINE Mass: 33.030 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: H₃NO
#5: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 255 / 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: 2.27 Å³/Da / Density % sol: 45.3 %

Crystal grow

pH: 8.5 / Details: pH 8.50

Crystal grow

*PLUS

Temperature: 17 ℃ / pH: 8.5 / Method: vapor diffusion, hanging drop / Details: Roach, P.L., (1996) Eur. J. Biochem., 242, 736.

Components of the solutions

*PLUS

ID	Conc.	Common name	Crystal-ID	Sol-ID
1	1.8 M	lithium sulfate	1	reservoir
2	100 mM	Tris-HCl	1	reservoir

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: BM14 / Wavelength: 0.826
Detector	Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Dec 15, 1997 / Details: MIRRORS
Radiation	Monochromator: SI (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.826 Å / Relative weight: 1
Reflection	Resolution: 1.29→19.3 Å / Num. obs: 76397 / % possible obs: 88.1 % / Redundancy: 3.3 % / R_merge(I) obs: 0.065 / Net I/σ(I): 13
Reflection shell	Resolution: 1.29→1.36 Å / Redundancy: 2.4 % / R_merge(I) obs: 0.344 / Mean I/σ(I) obs: 3.1 / % possible all: 78.7
Reflection	PLUS Highest resolution: 1.3 Å / Lowest resolution: 19.55 Å / Num. obs: 73254 / Num. measured all: 244112 / R_merge(I) obs*: 0.065
Reflection shell	PLUS Highest resolution: 1.3 Å / % possible obs: 88.1 % / Num. unique obs: 9493 / Num. measured obs: 22973 / R_merge(I) obs: 0.344 / Mean I/σ(I) obs*: 3.1

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Processing

Software

Name	Version	Classification
REFMAC	5	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MAD
Starting model: PDB ENTRY 1BLZ

1blz

Resolution: 1.3→58.72 Å / Cor.coef. F_o:F_c: 0.966 / Cor.coef. F_o:F_c free: 0.959 / SU B: 1.177 / SU ML: 0.05 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.051 / ESU R Free: 0.053 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.189	2914	4 %	RANDOM
R_work	0.166	-	-	-
obs	0.167	70330	87.2 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 7.08 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.08 Å²	0 Å²	0 Å²
2-	-	0.41 Å²	0 Å²
3-	-	-	-0.33 Å²

Refinement step

Cycle: LAST / Resolution: 1.3→58.72 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	2645	0	31	255	2931

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.021	2747
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	2346
X-RAY DIFFRACTION	r_angle_refined_deg	1.974	1.944	3734
X-RAY DIFFRACTION	r_angle_other_deg	0.904	3	5490
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.703	3	328
X-RAY DIFFRACTION	r_dihedral_angle_2_deg
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.601	15	455
X-RAY DIFFRACTION	r_dihedral_angle_4_deg
X-RAY DIFFRACTION	r_chiral_restr	0.126	0.2	391
X-RAY DIFFRACTION	r_gen_planes_refined	0.011	0.02	3086
X-RAY DIFFRACTION	r_gen_planes_other	0.003	0.02	563
X-RAY DIFFRACTION	r_nbd_refined	0.226	0.3	516
X-RAY DIFFRACTION	r_nbd_other	0.187	0.3	2247
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.116	0.5	203
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	0.134	0.3	12
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.195	0.3	51
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.096	0.5	25
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	0.934	1.5	1649
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.314	2	2660
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.085	3	1098
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	2.747	4.5	1074
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: 1.3→1.33 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.24	164
R_work	0.21	4322

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	12.6523	-16.2495	-8.6794	25.5504	14.8357	10.4857	-0.1893	0.0965	-0.1991	0.0198	-0.3926	1.0186	-0.1472	-0.6455	0.582	0.1019	0.0182	-0.0487	0.1686	-0.0153	0.1407	-4.0452	37.7885	-10.3546
2	6.7474	1.6443	-2.5732	4.5562	-2.8016	9.8901	-0.3671	0.2382	-0.2894	-0.4423	0.1284	-0.2754	0.7772	0.1208	0.2387	0.1431	-0.023	0.0217	0.0942	-0.0136	0.0762	10.9692	25.1165	-20.9075
3	2.9581	-1.5836	-0.7987	3.8911	1.88	5.5483	-0.0716	0.1673	-0.0817	-0.0082	0.0104	0.0599	0.1918	-0.1383	0.0612	0.0618	-0.0115	-0.0098	0.0977	0.0304	0.0341	7.5725	33.9243	-21.6491
4	1.8809	-0.8141	-0.9012	4.2625	-0.649	2.0466	0.0485	0.0637	0.1572	-0.2514	-0.0236	0.3025	-0.126	-0.1549	-0.025	0.0648	0.0107	-0.0319	0.0936	0.0108	0.0515	3.3383	36.8112	-12.3995
5	0.8592	-0.2536	1.7303	1.3747	-0.295	5.6104	0.0042	-0.0331	-0.0895	0.0068	-0.0469	0.0435	0.0784	-0.0196	0.0427	0.0388	-0.0088	-0.0008	0.0472	0.0041	0.0513	5.3887	19.8622	-0.1841
6	3.7789	2.0098	7.3265	2.5193	5.1163	18.9698	0.0702	-0.2904	-0.1584	0.2917	-0.017	0.1142	0.1852	-0.5895	-0.0532	0.1043	0.0053	0.0091	0.0897	0.0128	0.0677	6.9224	23.1357	16.2398
7	5.5952	0.88	0.4132	4.949	0.3813	4.3278	0.04	0.0692	-0.0439	0.0668	-0.0221	-0.1165	-0.0227	0.1038	-0.0179	0.0452	0.0147	-0.0093	0.0881	-0.0127	0.0194	16.6025	32.5038	19.8919
8	-0.0497	-0.2026	-0.6928	1.3521	-0.9698	6.252	-0.0047	-0.1076	0.133	0.1372	0.0446	-0.0953	-0.3029	0.6433	-0.0399	0.0635	-0.0118	-0.0046	0.1391	-0.0292	0.0875	21.6519	34.4256	16.3748
9	7.1173	-2.461	-1.9968	1.5396	1.65	3.5158	-0.0369	-0.4434	0.1666	0.042	0.004	0.0546	-0.2186	-0.0017	0.0329	0.0789	0.0153	-0.0155	0.0872	-0.0205	0.0645	6.5919	37.0748	18.6986
10	3.7684	-0.0872	-2.0173	0.5593	0.3412	1.5715	-0.011	-0.216	0.0188	0.0269	0.0159	-0.0988	0.0188	0.1083	-0.0048	0.0336	0.0104	-0.0158	0.0535	0.0023	0.027	21.6617	27.3668	6.3756
11	9.2762	-4.9899	0.5345	8.574	0.3017	2.4905	-0.0252	-0.2748	0.3523	0.0082	0.0867	-0.4703	-0.0296	0.0615	-0.0615	0.038	-0.0052	-0.0181	0.0997	-0.0212	0.078	32.8339	32.6298	5.5295
12	4.6702	3.4508	-1.9604	3.9398	-1.2788	2.5734	0.1539	-0.3659	-0.1667	0.3302	-0.2259	-0.0233	0.1272	0.1676	0.072	0.0756	0.0106	-0.0046	0.0927	0.0071	0.0545	20.1825	23.0393	13.3361
13	0.9855	-0.4095	0.6804	3.3445	-2.646	6.6475	-0.0124	-0.0456	-0.1499	0.1146	0.0006	0.0245	0.2438	0.0092	0.0118	0.0546	-0.0023	0.0041	0.0398	0.0025	0.0482	14.2343	18.5282	7.0598
14	0.9222	-1.1613	1.4821	1.6384	-1.6169	4.0562	-0.0043	0.0771	-0.0526	-0.1132	0.0031	-0.0228	0.1255	0.0139	0.0012	0.0329	-0.0016	0.0032	0.0481	0.0019	0.0289	15.5171	25.9566	-6.4434
15	2.2091	0.7445	-1.2987	2.7763	-1.3643	7.8833	-0.0481	-0.0059	0.0197	-0.1125	-0.0579	-0.1984	-0.0604	0.3313	0.106	0.0561	-0.0153	-0.0135	0.073	0.0179	0.0452	16.3725	35.6278	-18.5437
16	1.5573	-2.1587	2.8075	2.6768	-3.9656	7.4518	0.0306	0.3	0.0654	-0.2472	-0.1224	-0.295	0.1638	0.3311	0.0918	0.0741	-0.0055	0.0071	0.1192	0.0197	0.0694	23.4255	32.1206	-12.5644
17	8.3084	0.1949	-3.8975	1.0765	0.1006	3.3124	0.0557	0.0371	0.1246	0.0264	-0.0368	0.0055	-0.0747	-0.0667	-0.0189	0.0261	0.0074	-0.0212	0.0356	-0.0003	0.0183	12.9526	31.419	5.275
18	0.8196	0.2805	0.2531	14.2799	-0.1846	3.5329	-0.0619	-0.2793	0.2158	0.924	-0.0932	0.1609	-0.4234	-0.2641	0.1551	0.1522	0.0095	-0.0282	0.1411	-0.0182	0.1086	-4.2011	38.3515	18.0777
19	5.0535	-3.1032	-0.4752	10.9669	-0.6192	3.6857	-0.0085	-0.2318	0.295	0.4087	-0.0519	0.0729	-0.2743	0.0483	0.0604	0.0942	-0.0022	0.0165	0.08	-0.0154	0.0977	-2.0204	47.6689	8.3667
20	2.0069	-0.5662	-1.0479	1.0459	1.0437	2.1713	0.0723	-0.0482	0.237	-0.027	0.0186	-0.0241	-0.2016	0.0199	-0.0909	0.0501	0.0042	-0.0022	0.0628	0.0008	0.0537	10.8333	41.9729	-1.8546
21	2.2186	-1.2437	-0.3905	1.0624	0.1242	0.0924	-0.0174	-0.0685	-0.0767	0.0995	-0.0651	0.2108	0.0231	-0.1744	0.0825	0.0706	-0.0004	-0.0079	0.1084	-0.0138	0.0663	-0.7725	34.9296	0.4249
22	5.1552	4.7681	-1.1339	19.4378	0.519	2.6901	-0.069	0.2307	0.4971	-0.8183	-0.0535	0.9434	-0.2011	-0.2309	0.1225	0.1124	0.0474	-0.0438	0.1351	0.01	0.1221	-3.3271	44.8556	-5.1634
23	3.2338	1.8203	-0.0097	4.2592	0.4977	1.0068	-0.006	0.0355	0.107	-0.0298	-0.0008	0.2719	0.0616	-0.0729	0.0068	0.0441	0.0099	-0.0154	0.0655	-0.0007	0.0385	4.8779	33.1668	-5.8588
24	4.9569	0.4534	2.2201	1.7895	0.5087	5.5069	0.0871	0.1418	0.399	-0.2266	-0.0547	-0.0208	-0.2851	-0.0998	-0.0324	0.1133	0.0026	0.0221	0.0709	0.0324	0.08	15.2168	46.018	-12.4161
25	3.1574	1.4826	-2.8408	1.2338	-2.1084	3.8055	0.0647	0.1284	0.0902	0.0368	0.0088	0.0801	-0.1285	-0.2023	-0.0734	0.0612	0.0102	0.0015	0.0676	-0.0171	0.0737	-0.4631	42.2566	3.6421
26	4.9743	0.7635	-3.3448	0.8102	-0.5688	2.9494	0.0112	0.0549	0.0609	0.0039	-0.0275	0.0634	-0.042	-0.1214	0.0163	0.0322	0.0055	-0.0181	0.0511	-0.0027	0.0354	9.4478	32.2641	1.8898
27	2.8206	-4.2026	5.3466	5.7871	-8.5762	14.5488	0.1577	0.2571	0.1852	-0.2491	-0.2106	-0.1431	-0.187	0.4724	0.0529	0.1239	-0.0068	0.0095	0.112	0.0103	0.1204	24.5952	42.9694	-11.8062
28	2.7567	2.5741	3.7019	0.9111	1.7277	10.1917	-0.252	0.3954	0.244	-0.4107	0.0653	-0.0934	-0.5229	0.3629	0.1867	0.2707	0.0071	0.0345	0.1742	0.0202	0.2018	20.8588	51.9585	-18.6249
29	7.1691	-2.2575	-4.0846	4.8557	-0.3097	9.642	0.0568	-0.3981	0.5386	0.3562	0.0477	-0.3386	-0.2275	0.4803	-0.1045	0.0873	-0.0122	-0.0158	0.0771	-0.0044	0.1268	23.0834	43.4957	-0.449
30	7.6154	-3.0672	-4.0355	4.2162	-1.2751	3.9849	-0.0349	-0.1088	-0.1937	-0.0495	0.1673	0.1624	-0.0717	0.2329	-0.1324	0.2045	-0.0128	-0.0345	0.1866	-0.0524	0.2025	13.563	45.9084	9.27

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 13
2	X-RAY DIFFRACTION	2	A	14 - 24
3	X-RAY DIFFRACTION	3	A	25 - 35
4	X-RAY DIFFRACTION	4	A	36 - 46
5	X-RAY DIFFRACTION	5	A	47 - 57
6	X-RAY DIFFRACTION	6	A	58 - 68
7	X-RAY DIFFRACTION	7	A	69 - 79
8	X-RAY DIFFRACTION	8	A	80 - 90
9	X-RAY DIFFRACTION	9	A	91 - 101
10	X-RAY DIFFRACTION	10	A	102 - 112
11	X-RAY DIFFRACTION	11	A	113 - 123
12	X-RAY DIFFRACTION	12	A	124 - 134
13	X-RAY DIFFRACTION	13	A	135 - 145
14	X-RAY DIFFRACTION	14	A	146 - 156
15	X-RAY DIFFRACTION	15	A	157 - 167
16	X-RAY DIFFRACTION	16	A	168 - 178
17	X-RAY DIFFRACTION	17	A	179 - 189
18	X-RAY DIFFRACTION	18	A	190 - 200
19	X-RAY DIFFRACTION	19	A	201 - 211
20	X-RAY DIFFRACTION	20	A	212 - 222
21	X-RAY DIFFRACTION	21	A	223 - 233
22	X-RAY DIFFRACTION	22	A	234 - 244
23	X-RAY DIFFRACTION	23	A	245 - 255
24	X-RAY DIFFRACTION	24	A	256 - 266
25	X-RAY DIFFRACTION	25	A	267 - 277
26	X-RAY DIFFRACTION	26	A	278 - 288
27	X-RAY DIFFRACTION	27	A	289 - 299
28	X-RAY DIFFRACTION	28	A	300 - 310
29	X-RAY DIFFRACTION	29	A	311 - 321
30	X-RAY DIFFRACTION	30	A	322 - 331

Refinement

*PLUS

% reflection R_free: 4 % / R_factor R_work: 0.168

Solvent computation

*PLUS

Displacement parameters

*PLUS

Refine LS restraints

*PLUS

Refine-ID	Type	Dev ideal
X-RAY DIFFRACTION	r_bond_d	0.02
X-RAY DIFFRACTION	r_angle_d
X-RAY DIFFRACTION	r_angle_deg	1.9

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