PDB-1p4a: Crystal Structure of the PurR complexed with cPRPP

ID or keywords:

Entry

Database: PDB / ID: 1p4a

Title

Crystal Structure of the PurR complexed with cPRPP

Components

Pur operon repressor

Keywords

TRANSCRIPTION

Function / homology

Function and homology information

negative regulation of purine nucleobase metabolic process / negative regulation of DNA-templated transcription /

Biological species

Bacillus subtilis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.22 Å

Authors

Bera, A.K. / Zhu, J. / Zalkin, H. / Smith, J.L.

Citation

Journal: J.Bacteriol. / Year: 2003
Title: Functional dissection of the Bacillus subtilis pur operator site.
Authors: Bera, A.K. / Zhu, J. / Zalkin, H. / Smith, J.L.

History

Deposition	Apr 22, 2003	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 9, 2003	Provider: repository / Type: Initial release
Revision 1.1	Apr 29, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.3	Feb 14, 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 / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	1p4a.cif.gz	229.4 KB	Display	PDBx/mmCIF format
PDB format	pdb1p4a.ent.gz	186.8 KB	Display	PDB format
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Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/p4/1p4a ftp://data.pdbj.org/pub/pdb/validation_reports/p4/1p4a	HTTPS FTP

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Related structure data

Similar structure data	1o57-1 3ske-1 1o57-2 4mka-1 4ry4-1 3g93-2 3hhk-1 2ax0-1 1nb4-1 2jlg-3 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	#151 - Jul 2012 Hypoxanthine-guanine phosphoribosyltransferase similarity (3)

Deposited unit

A: Pur operon repressor

B: Pur operon repressor

C: Pur operon repressor

D: Pur operon repressor

hetero molecules

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

1

A: Pur operon repressor

B: Pur operon repressor

hetero molecules

defined by author&software
63.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Pur operon repressor

D: Pur operon repressor

hetero molecules

defined by author&software
63.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	58.371, 135.718, 82.071
Angle α, β, γ (deg.)	90.00, 95.10, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1 / Refine code: 4

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	ARG	ARG	THR	THR	A	A	5 - 18	5 - 18
2	1	ARG	ARG	THR	THR	B	B	5 - 18	5 - 18
3	1	ARG	ARG	THR	THR	C	C	5 - 18	5 - 18
4	1	ARG	ARG	THR	THR	D	D	5 - 18	5 - 18
1	2	LEU	LEU	TYR	TYR	A	A	26 - 33	26 - 33
2	2	LEU	LEU	TYR	TYR	B	B	26 - 33	26 - 33
3	2	LEU	LEU	TYR	TYR	C	C	26 - 33	26 - 33
4	2	LEU	LEU	TYR	TYR	D	D	26 - 33	26 - 33
1	3	LYS	LYS	GLN	GLN	A	A	37 - 53	37 - 53
2	3	LYS	LYS	GLN	GLN	B	B	37 - 53	37 - 53
3	3	LYS	LYS	GLN	GLN	C	C	37 - 53	37 - 53
4	3	LYS	LYS	GLN	GLN	D	D	37 - 53	37 - 53
1	4	THR	THR	THR	THR	A	A	58 - 61	58 - 61
2	4	THR	THR	THR	THR	B	B	58 - 61	58 - 61
3	4	THR	THR	THR	THR	C	C	58 - 61	58 - 61
4	4	THR	THR	THR	THR	D	D	58 - 61	58 - 61
1	5	GLY	GLY	ILE	ILE	A	A	68 - 72	68 - 72
2	5	GLY	GLY	ILE	ILE	B	B	68 - 72	68 - 72
3	5	GLY	GLY	ILE	ILE	C	C	68 - 72	68 - 72
4	5	GLY	GLY	ILE	ILE	D	D	68 - 72	68 - 72
1	6	GLN	GLN	ALA	ALA	A	A	77 - 92	77 - 92
2	6	GLN	GLN	ALA	ALA	B	B	77 - 92	77 - 92
3	6	GLN	GLN	ALA	ALA	C	C	77 - 92	77 - 92
4	6	GLN	GLN	ALA	ALA	D	D	77 - 92	77 - 92
1	7	SER	SER	ALA	ALA	A	A	113 - 127	113 - 127
2	7	SER	SER	ALA	ALA	B	B	113 - 127	113 - 127
3	7	SER	SER	ALA	ALA	C	C	113 - 127	113 - 127
4	7	SER	SER	ALA	ALA	D	D	113 - 127	113 - 127
1	8	ASP	ASP	THR	THR	A	A	132 - 136	132 - 136
2	8	ASP	ASP	THR	THR	B	B	132 - 136	132 - 136
3	8	ASP	ASP	THR	THR	C	C	132 - 136	132 - 136
4	8	ASP	ASP	THR	THR	D	D	132 - 136	132 - 136
1	9	GLY	GLY	LEU	LEU	A	A	141 - 152	141 - 152
2	9	GLY	GLY	LEU	LEU	B	B	141 - 152	141 - 152
3	9	GLY	GLY	LEU	LEU	C	C	141 - 152	141 - 152
4	9	GLY	GLY	LEU	LEU	D	D	141 - 152	141 - 152
1	10	VAL	VAL	VAL	VAL	A	A	156 - 159	156 - 159
2	10	VAL	VAL	VAL	VAL	B	B	156 - 159	156 - 159
3	10	VAL	VAL	VAL	VAL	C	C	156 - 159	156 - 159
4	10	VAL	VAL	VAL	VAL	D	D	156 - 159	156 - 159
1	11	SER	SER	TYR	TYR	A	A	169 - 175	169 - 175
2	11	SER	SER	TYR	TYR	B	B	169 - 175	169 - 175
3	11	SER	SER	TYR	TYR	C	C	169 - 175	169 - 175
4	11	SER	SER	TYR	TYR	D	D	169 - 175	169 - 175
1	12	GLN	GLN	ALA	ALA	A	A	184 - 189	184 - 189
2	12	GLN	GLN	ALA	ALA	B	B	184 - 189	184 - 189
3	12	GLN	GLN	ALA	ALA	C	C	184 - 189	184 - 189
4	12	GLN	GLN	ALA	ALA	D	D	184 - 189	184 - 189
1	13	VAL	VAL	LYS	LYS	A	A	199 - 207	199 - 207
2	13	VAL	VAL	LYS	LYS	B	B	199 - 207	199 - 207
3	13	VAL	VAL	LYS	LYS	C	C	199 - 207	199 - 207
4	13	VAL	VAL	LYS	LYS	D	D	199 - 207	199 - 207
1	14	GLY	GLY	ASP	ASP	A	A	209 - 220	209 - 220
2	14	GLY	GLY	ASP	ASP	B	B	209 - 220	209 - 220
3	14	GLY	GLY	ASP	ASP	C	C	209 - 220	209 - 220
4	14	GLY	GLY	ASP	ASP	D	D	209 - 220	209 - 220
1	15	ALA	ALA	ALA	ALA	A	A	227 - 235	227 - 235
2	15	ALA	ALA	ALA	ALA	B	B	227 - 235	227 - 235
3	15	ALA	ALA	ALA	ALA	C	C	227 - 235	227 - 235
4	15	ALA	ALA	ALA	ALA	D	D	227 - 235	227 - 235
1	16	SER	SER	PHE	PHE	A	A	261 - 273	261 - 273
2	16	SER	SER	PHE	PHE	B	B	261 - 273	261 - 273
3	16	SER	SER	PHE	PHE	C	C	261 - 273	261 - 273
4	16	SER	SER	PHE	PHE	D	D	261 - 273	261 - 273

NCS ensembles :

#1: Protein	Pur operon repressor Mass: 31260.902 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus subtilis (bacteria) / Gene: PURR / Production host: Escherichia coli (E. coli) / References: UniProt: P37551
#2: Chemical	ChemComp-PCP / 1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA-CYCLOPENTANE-METHANOL-5-PHOSPHATE / CARBOXYLIC PRPP / CPRPP Mass: 388.097 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₆H₁₅O₁₃P₃
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 574 / 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: 2.59 Å³/Da / Density % sol: 52.49 %

Crystal grow

Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: PEG 400, Sodium chloride, Calcium chloride, Ammonium sulfate, magnesium chloride, cPRPP, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal grow

*PLUS

Temperature: 20 ℃ / pH: 8 / Method: vapor diffusion

Components of the solutions

*PLUS

ID	Conc.	Common name	Crystal-ID	Sol-ID	Details	Chemical formula
1	10 mg/ml	protein	1	drop
2	10 mM	HEPES	1	drop	pH8.0
3	300 mM		1	drop		NaCl
4	50 mM	ammonium sulfate	1	drop
5	10 mM		1	drop		MgCl2
6	5 mM	cPRPP	1	drop
7	100 mM	HEPES	1	reservoir	pH7.5
8	200 mM		1	reservoir		CaCl2
9	28 %	PEG400	1	reservoir

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 14-ID-B / Wavelength: 0.9795 Å
Detector	Type: ADSC QUANTUM 4 / Detector: CCD / Date: Nov 22, 2001
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.22→37.8 Å / Num. all: 61803 / Num. obs: 58633 / % possible obs: 98.3 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2
Reflection shell	Resolution: 2.22→2.3 Å / % possible all: 92.8
Reflection	PLUS R_merge(I) obs*: 0.055
Reflection shell	PLUS R_merge(I) obs*: 0.318

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Processing

Software

Name	Version	Classification
REFMAC	5.1.24	refinement
HKL-2000		data reduction
SCALEPACK		data scaling
AMoRE		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.22→37.8 Å / Cor.coef. F_o:F_c: 0.955 / Cor.coef. F_o:F_c free: 0.923 / SU B: 5.284 / SU ML: 0.137 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.251 / ESU R Free: 0.207 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23366	3137	5.1 %	RANDOM
R_work	0.17731	-	-	-
obs	0.18032	58633	98.52 %	-
all	-	61803	-	-

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: 31.233 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0 Å²	0 Å²	0.02 Å²
2-	-	-0.01 Å²	0 Å²
3-	-	-	0.01 Å²

Refinement step

Cycle: LAST / Resolution: 2.22→37.8 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8264	0	88	574	8926

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.022	8475
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.136	1.99	11466
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.132	5	1066
X-RAY DIFFRACTION	r_dihedral_angle_2_deg
X-RAY DIFFRACTION	r_chiral_restr	0.07	0.2	1359
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	6120
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.238	0.3	4277
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.226	0.5	955
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.25	0.3	109
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.198	0.5	40
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_mcbond_it	2.786	6	5314
X-RAY DIFFRACTION	r_mcangle_it	4.252	8	8590
X-RAY DIFFRACTION	r_scbond_it	5.702	10	3161
X-RAY DIFFRACTION	r_scangle_it	7.6	12	2876
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	113	medium positional	0.22	2.5
1	2	B	113	medium positional	0.28	2.5
1	3	C	113	medium positional	0.29	2.5
1	4	D	113	medium positional	0.37	2.5
2	1	A	75	medium positional	0.24	2.5
2	2	B	75	medium positional	0.35	2.5
2	3	C	75	medium positional	0.51	2.5
2	4	D	75	medium positional	0.2	2.5
3	1	A	137	medium positional	0.24	2.5
3	2	B	137	medium positional	0.29	2.5
3	3	C	137	medium positional	0.25	2.5
3	4	D	137	medium positional	0.46	2.5
4	1	A	30	medium positional	0.7	2.5
4	2	B	30	medium positional	0.62	2.5
4	3	C	30	medium positional	0.58	2.5
4	4	D	30	medium positional	0.53	2.5
5	1	A	40	medium positional	0.31	2.5
5	2	B	40	medium positional	0.32	2.5
5	3	C	40	medium positional	0.33	2.5
5	4	D	40	medium positional	0.4	2.5
6	1	A	120	medium positional	0.46	2.5
6	2	B	120	medium positional	0.28	2.5
6	3	C	120	medium positional	0.31	2.5
6	4	D	120	medium positional	0.33	2.5
7	1	A	109	medium positional	0.26	2.5
7	2	B	109	medium positional	0.27	2.5
7	3	C	109	medium positional	0.22	2.5
7	4	D	109	medium positional	0.23	2.5
8	1	A	37	medium positional	0.17	2.5
8	2	B	37	medium positional	0.19	2.5
8	3	C	37	medium positional	0.24	2.5
8	4	D	37	medium positional	0.25	2.5
9	1	A	85	medium positional	0.77	2.5
9	2	B	85	medium positional	0.84	2.5
9	3	C	85	medium positional	0.69	2.5
9	4	D	85	medium positional	0.73	2.5
10	1	A	29	medium positional	0.2	2.5
10	2	B	29	medium positional	0.44	2.5
10	3	C	29	medium positional	0.18	2.5
10	4	D	29	medium positional	0.14	2.5
11	1	A	54	medium positional	0.7	2.5
11	2	B	54	medium positional	0.43	2.5
11	3	C	54	medium positional	0.46	2.5
11	4	D	54	medium positional	0.4	2.5
12	1	A	43	medium positional	0.41	2.5
12	2	B	43	medium positional	0.22	2.5
12	3	C	43	medium positional	0.24	2.5
12	4	D	43	medium positional	0.42	2.5
13	1	A	75	medium positional	0.48	2.5
13	2	B	75	medium positional	0.27	2.5
13	3	C	75	medium positional	0.26	2.5
13	4	D	75	medium positional	0.19	2.5
14	1	A	83	medium positional	0.29	2.5
14	2	B	83	medium positional	0.38	2.5
14	3	C	83	medium positional	0.32	2.5
14	4	D	83	medium positional	0.25	2.5
15	1	A	57	medium positional	0.19	2.5
15	2	B	57	medium positional	0.19	2.5
15	3	C	57	medium positional	0.15	2.5
15	4	D	57	medium positional	0.37	2.5
16	1	A	112	medium positional	0.78	2.5
16	2	B	112	medium positional	0.58	2.5
16	3	C	112	medium positional	0.65	2.5
16	4	D	112	medium positional	0.48	2.5
1	1	A	113	medium thermal	2.53	10
1	2	B	113	medium thermal	2.45	10
1	3	C	113	medium thermal	2.73	10
1	4	D	113	medium thermal	2.53	10
2	1	A	75	medium thermal	2.07	10
2	2	B	75	medium thermal	2.32	10
2	3	C	75	medium thermal	1.95	10
2	4	D	75	medium thermal	2.61	10
3	1	A	137	medium thermal	2.65	10
3	2	B	137	medium thermal	2.79	10
3	3	C	137	medium thermal	2.56	10
3	4	D	137	medium thermal	2.58	10
4	1	A	30	medium thermal	4.11	10
4	2	B	30	medium thermal	4.29	10
4	3	C	30	medium thermal	4.64	10
4	4	D	30	medium thermal	4.06	10
5	1	A	40	medium thermal	2.66	10
5	2	B	40	medium thermal	2.95	10
5	3	C	40	medium thermal	3.03	10
5	4	D	40	medium thermal	2.91	10
6	1	A	120	medium thermal	3.01	10
6	2	B	120	medium thermal	3.53	10
6	3	C	120	medium thermal	2.46	10
6	4	D	120	medium thermal	2.84	10
7	1	A	109	medium thermal	2.35	10
7	2	B	109	medium thermal	2.9	10
7	3	C	109	medium thermal	2.36	10
7	4	D	109	medium thermal	2.47	10
8	1	A	37	medium thermal	2	10
8	2	B	37	medium thermal	2.28	10
8	3	C	37	medium thermal	1.74	10
8	4	D	37	medium thermal	2.3	10
9	1	A	85	medium thermal	4.65	10
9	2	B	85	medium thermal	2.54	10
9	3	C	85	medium thermal	3.63	10
9	4	D	85	medium thermal	2.57	10
10	1	A	29	medium thermal	2.43	10
10	2	B	29	medium thermal	2.38	10
10	3	C	29	medium thermal	3.36	10
10	4	D	29	medium thermal	2.17	10
11	1	A	54	medium thermal	4.21	10
11	2	B	54	medium thermal	4.06	10
11	3	C	54	medium thermal	4.4	10
11	4	D	54	medium thermal	3.93	10
12	1	A	43	medium thermal	4.92	10
12	2	B	43	medium thermal	4.33	10
12	3	C	43	medium thermal	5.09	10
12	4	D	43	medium thermal	4.26	10
13	1	A	75	medium thermal	4.4	10
13	2	B	75	medium thermal	5.03	10
13	3	C	75	medium thermal	2.4	10
13	4	D	75	medium thermal	2.8	10
14	1	A	83	medium thermal	4.07	10
14	2	B	83	medium thermal	3.89	10
14	3	C	83	medium thermal	3.38	10
14	4	D	83	medium thermal	3.3	10
15	1	A	57	medium thermal	3.22	10
15	2	B	57	medium thermal	3.79	10
15	3	C	57	medium thermal	2.18	10
15	4	D	57	medium thermal	1.99	10
16	1	A	112	medium thermal	4.33	10
16	2	B	112	medium thermal	4.64	10
16	3	C	112	medium thermal	3.15	10
16	4	D	112	medium thermal	4.96	10

LS refinement shell

Resolution: 2.22→2.278 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.262	209
R_work	0.218	4098

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	1.9706	0.3519	0.5725	1.8795	0.5043	1.3873	0.0829	0.018	-0.0572	-0.0882	-0.1002	-0.1154	0.2321	-0.0017	0.0173	0.145	0.0279	0.0444	0.0746	-0.0201	0.0713	40.6819	48.2331	37.7483
2	1.2891	0.4507	-0.3297	1.841	-0.395	1.1981	0.0356	-0.1718	0.1462	0.2565	-0.0108	-0.2293	-0.1351	0.231	-0.0248	0.0626	-0.0401	-0.0482	0.128	-0.0423	0.1416	47.8158	73.6126	57.3695
3	1.545	-0.1794	-0.7598	1.5481	0.1424	1.8698	0.028	0.1551	-0.0821	-0.2494	-0.0547	-0.0377	-0.0026	0.1083	0.0267	0.1349	0.0142	0.0005	0.0963	-0.0226	0.0472	38.3585	63.2371	25.7059
4	1.587	0.1025	-0.015	1.8224	0.3581	1.4574	-0.0151	-0.1033	0.0463	0.0615	0.0089	0.1471	-0.064	-0.0733	0.0062	0.0073	0.0221	0.0054	0.08	-0.0167	0.0871	21.9054	74.5852	52.0284
5	1.9826	-0.0493	0.5714	1.9935	0.0144	2.9386	-0.012	0.1977	0.0635	-0.1936	-0.1185	-0.031	-0.0634	-0.0391	0.1305	0.1092	0.0176	0.0299	0.0839	0.0359	0.0404	18.103	102.3332	-16.928
6	1.5884	-0.3257	0.0978	2.1976	-1.1849	2.2036	-0.0425	-0.1426	-0.04	0.181	-0.0157	-0.2371	-0.0218	0.1746	0.0582	0.0823	0.0041	-0.0361	0.1145	0.0339	0.0779	29.221	90.3459	11.9785
7	1.9169	0.5094	-0.3985	2.1295	0.067	2.0242	0.0975	-0.0016	0.137	-0.0705	-0.1424	0.0352	-0.3441	0.0061	0.0449	0.1933	0.032	-0.0191	0.0631	0.0233	0.0614	15.1647	117.4846	-5.3746
8	1.2682	0.0892	0.3439	1.5338	0.3463	3.1855	0.0236	-0.0579	-0.2245	0.2268	-0.0129	0.2751	0.4049	-0.4241	-0.0107	0.1415	-0.0721	0.0542	0.1492	0.0063	0.1769	2.9995	92.7889	13.1777

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	2 - 72	2 - 72
2	X-RAY DIFFRACTION	2	A	A	75 - 276	75 - 276
3	X-RAY DIFFRACTION	3	B	B	2 - 72	2 - 72
4	X-RAY DIFFRACTION	4	B	B	75 - 273	75 - 273
5	X-RAY DIFFRACTION	5	C	C	2 - 72	2 - 72
6	X-RAY DIFFRACTION	6	C	C	75 - 273	75 - 273
7	X-RAY DIFFRACTION	7	D	D	2 - 72	2 - 72
8	X-RAY DIFFRACTION	8	D	D	75 - 273	75 - 273

Refinement

*PLUS

R_factor R_free: 0.234 / R_factor R_work: 0.18

Solvent computation

*PLUS

Displacement parameters

*PLUS

Refine LS restraints

*PLUS

Type: r_bond_d / Dev ideal: 0.009

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