PDB-3g5g: Crystal Structure of the Wild-Type Restriction-Modification Contr...

ID or keywords:

Entry

Database: PDB / ID: 3g5g

Title

Crystal Structure of the Wild-Type Restriction-Modification Controller Protein C.Esp1396I

Components

Regulatory protein

Keywords

TRANSCRIPTION REGULATOR / transcriptional regulator / helix-turn-helix / Restriction-modification

Function / homology

Function and homology information

DNA-binding transcription factor activity / DNA binding / cytosol
Similarity search - Function

Biological species

Enterobacter sp. (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.8 Å

Authors

Ball, N.J. / McGeehan, J.E. / Thresh, S.J. / Streeter, S.D. / Kneale, G.G.

Citation

Journal: Acta Crystallogr.,Sect.D / Year: 2009
Title: Structure of the restriction-modification controller protein C.Esp1396I.
Authors: Ball, N. / Streeter, S.D. / Kneale, G.G. / McGeehan, J.E.

History

Deposition	Feb 5, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 25, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Source and taxonomy / Version format compliance
Revision 1.2	Mar 28, 2012	Group: Database references
Revision 1.3	Feb 21, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim / struct_ref_seq_dif 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.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_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_ref_seq_dif.details

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	3g5g.cif.gz	218.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3g5g_validation.pdf.gz	549.6 KB	Display	wwPDB validaton report
Full document	3g5g_full_validation.pdf.gz	568.9 KB	Display
Data in XML	3g5g_validation.xml.gz	35.2 KB	Display
Data in CIF	3g5g_validation.cif.gz	50.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/g5/3g5g ftp://data.pdbj.org/pub/pdb/validation_reports/g5/3g5g	HTTPS FTP

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Related structure data

Related structure data	3fyaC 3clc C: citing same article (ref.)
Similar structure data	6jlg-3 3wah-1 3wah-2 6jlg-4 4o6t-d 1pkv-d 4noh-2 6jlg-8 2ek6-2 3a3g-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) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Related structure data

3fyaC

3clc

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#144 - Dec 2011 Complex I similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (5)

Deposited unit

A: Regulatory protein

B: Regulatory protein

C: Regulatory protein

D: Regulatory protein

E: Regulatory protein

F: Regulatory protein

G: Regulatory protein

H: Regulatory protein

I: Regulatory protein

J: Regulatory protein

K: Regulatory protein

L: Regulatory protein

M: Regulatory protein

N: Regulatory protein

160 kDa, 14 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Regulatory protein

B: Regulatory protein

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

2

C: Regulatory protein

D: Regulatory protein

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

3

E: Regulatory protein

F: Regulatory protein

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

4

G: Regulatory protein

H: Regulatory protein

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

5

I: Regulatory protein

J: Regulatory protein

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

6

K: Regulatory protein

L: Regulatory protein

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

7

M: Regulatory protein

N: Regulatory protein

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

Unit cell

Length a, b, c (Å)	128.717, 128.717, 137.508
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	170
Space group name H-M	P6₅

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D
5	1	E
6	1	F
7	1	G
8	1	H
9	1	I
10	1	J
11	1	K
12	1	M
1	2	A
2	2	L
3	2	N

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	SER	SER	ASP	ASP	1	A	A	3 - 34	23 - 54
2	1	1	SER	SER	ASP	ASP	1	B	B	3 - 34	23 - 54
3	1	1	SER	SER	ASP	ASP	1	C	C	3 - 34	23 - 54
4	1	1	SER	SER	ASP	ASP	1	D	D	3 - 34	23 - 54
5	1	1	SER	SER	ASP	ASP	1	E	E	3 - 34	23 - 54
6	1	1	SER	SER	ASP	ASP	1	F	F	3 - 34	23 - 54
7	1	1	SER	SER	ASP	ASP	1	G	G	3 - 34	23 - 54
8	1	1	SER	SER	ASP	ASP	1	H	H	3 - 34	23 - 54
9	1	1	SER	SER	ASP	ASP	1	I	I	3 - 34	23 - 54
10	1	1	SER	SER	ASP	ASP	1	J	J	3 - 34	23 - 54
11	1	1	SER	SER	ASP	ASP	1	K	K	3 - 34	23 - 54
12	1	1	SER	SER	ASP	ASP	1	M	M	3 - 34	23 - 54
1	2	1	ARG	ARG	ARG	ARG	3	A	A	35	55
2	2	1	ARG	ARG	ARG	ARG	3	B	B	35	55
3	2	1	ARG	ARG	ARG	ARG	3	C	C	35	55
4	2	1	ARG	ARG	ARG	ARG	3	D	D	35	55
5	2	1	ARG	ARG	ARG	ARG	3	E	E	35	55
6	2	1	ARG	ARG	ARG	ARG	3	F	F	35	55
7	2	1	ARG	ARG	ARG	ARG	3	G	G	35	55
8	2	1	ARG	ARG	ARG	ARG	3	H	H	35	55
9	2	1	ARG	ARG	ARG	ARG	3	I	I	35	55
10	2	1	ARG	ARG	ARG	ARG	3	J	J	35	55
11	2	1	ARG	ARG	ARG	ARG	3	K	K	35	55
12	2	1	ARG	ARG	ARG	ARG	3	M	M	35	55
1	3	1	THR	THR	GLU	GLU	1	A	A	36 - 42	56 - 62
2	3	1	THR	THR	GLU	GLU	1	B	B	36 - 42	56 - 62
3	3	1	THR	THR	GLU	GLU	1	C	C	36 - 42	56 - 62
4	3	1	THR	THR	GLU	GLU	1	D	D	36 - 42	56 - 62
5	3	1	THR	THR	GLU	GLU	1	E	E	36 - 42	56 - 62
6	3	1	THR	THR	GLU	GLU	1	F	F	36 - 42	56 - 62
7	3	1	THR	THR	GLU	GLU	1	G	G	36 - 42	56 - 62
8	3	1	THR	THR	GLU	GLU	1	H	H	36 - 42	56 - 62
9	3	1	THR	THR	GLU	GLU	1	I	I	36 - 42	56 - 62
10	3	1	THR	THR	GLU	GLU	1	J	J	36 - 42	56 - 62
11	3	1	THR	THR	GLU	GLU	1	K	K	36 - 42	56 - 62
12	3	1	THR	THR	GLU	GLU	1	M	M	36 - 42	56 - 62
1	4	1	ARG	ARG	ASN	ASN	4	A	A	43 - 47	63 - 67
2	4	1	ARG	ARG	ASN	ASN	4	B	B	43 - 47	63 - 67
3	4	1	ARG	ARG	ASN	ASN	4	C	C	43 - 47	63 - 67
4	4	1	ARG	ARG	ASN	ASN	4	D	D	43 - 47	63 - 67
5	4	1	ARG	ARG	ASN	ASN	4	E	E	43 - 47	63 - 67
6	4	1	ARG	ARG	ASN	ASN	4	F	F	43 - 47	63 - 67
7	4	1	ARG	ARG	ASN	ASN	4	G	G	43 - 47	63 - 67
8	4	1	ARG	ARG	ASN	ASN	4	H	H	43 - 47	63 - 67
9	4	1	ARG	ARG	ASN	ASN	4	I	I	43 - 47	63 - 67
10	4	1	ARG	ARG	ASN	ASN	4	J	J	43 - 47	63 - 67
11	4	1	ARG	ARG	ASN	ASN	4	K	K	43 - 47	63 - 67
12	4	1	ARG	ARG	ASN	ASN	4	M	M	43 - 47	63 - 67
1	5	1	LEU	LEU	LEU	LEU	1	A	A	48 - 76	68 - 96
2	5	1	LEU	LEU	LEU	LEU	1	B	B	48 - 76	68 - 96
3	5	1	LEU	LEU	LEU	LEU	1	C	C	48 - 76	68 - 96
4	5	1	LEU	LEU	LEU	LEU	1	D	D	48 - 76	68 - 96
5	5	1	LEU	LEU	LEU	LEU	1	E	E	48 - 76	68 - 96
6	5	1	LEU	LEU	LEU	LEU	1	F	F	48 - 76	68 - 96
7	5	1	LEU	LEU	LEU	LEU	1	G	G	48 - 76	68 - 96
8	5	1	LEU	LEU	LEU	LEU	1	H	H	48 - 76	68 - 96
9	5	1	LEU	LEU	LEU	LEU	1	I	I	48 - 76	68 - 96
10	5	1	LEU	LEU	LEU	LEU	1	J	J	48 - 76	68 - 96
11	5	1	LEU	LEU	LEU	LEU	1	K	K	48 - 76	68 - 96
12	5	1	LEU	LEU	LEU	LEU	1	M	M	48 - 76	68 - 96
1	1	2	SER	SER	ASP	ASP	1	A	A	3 - 34	23 - 54
2	1	2	SER	SER	ASP	ASP	1	L	L	3 - 34	23 - 54
3	1	2	SER	SER	ASP	ASP	1	N	N	3 - 34	23 - 54
1	2	2	ARG	ARG	ARG	ARG	3	A	A	35	55
2	2	2	ARG	ARG	ARG	ARG	3	L	L	35	55
3	2	2	ARG	ARG	ARG	ARG	3	N	N	35	55
1	3	2	THR	THR	GLU	GLU	1	A	A	36 - 42	56 - 62
2	3	2	THR	THR	GLU	GLU	1	L	L	36 - 42	56 - 62
3	3	2	THR	THR	GLU	GLU	1	N	N	36 - 42	56 - 62
1	4	2	LEU	LEU	LEU	LEU	1	A	A	48 - 76	68 - 96
2	4	2	LEU	LEU	LEU	LEU	1	L	L	48 - 76	68 - 96
3	4	2	LEU	LEU	LEU	LEU	1	N	N	48 - 76	68 - 96

NCS ensembles :

ID
1
2

#1: Protein	Regulatory protein Mass: 11410.264 Da / Num. of mol.: 14 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterobacter sp. (bacteria) / Strain: RFL1396 / Gene: esp1396IC / Plasmid: pET28 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)GOLD / References: UniProt: Q8GGH0
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 4 / 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: 2.06 Å³/Da / Density % sol: 40.25 %
Crystal grow	Temperature: 277 K / Method: precipitation / pH: 8 Details: 150 mM NaCl, 40 mM Tris-HCl, 5 % w/v glycerol, 2.5 mM CaCl2, pH 8.0, precipitation, temperature 277K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-2 / Wavelength: 0.933 Å
Detector	Type: ADSC QUANTUM 4 / Detector: CCD / Date: Nov 6, 2008
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.933 Å / Relative weight: 1
Reflection	Resolution: 2.8→46.984 Å / Num. all: 31845 / Num. obs: 31686 / % possible obs: 99.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 11.17 % / B_iso Wilson estimate: 32.789 Å² / R_merge(I) obs: 0.135 / Net I/σ(I): 16.8
Reflection shell	Resolution: 2.8→3 Å / R_merge(I) obs: 0.372 / Mean I/σ(I) obs: 7.7 / Num. measured obs: 67636 / Num. unique all: 5569 / Num. unique obs: 5939 / % possible all: 93.7

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Phasing

Phasing	Method: molecular replacement
Phasing MR	Model details: Phaser MODE: MR_AUTO / Packing: 0

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHASER		phasing
REFMAC		refinement
PDB_EXTRACT	3.006	data extraction
MxCuBE		data collection
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.8→46.984 Å / Cor.coef. F_o:F_c: 0.906 / Cor.coef. F_o:F_c free: 0.889 / WR_factor R_free: 0.254 / WR_factor R_work: 0.223 / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.772 / SU B: 35.459 / SU ML: 0.326 / SU R Cruickshank DPI: 0.364 / SU R_free: 0.417 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 7.7 / ESU R Free: 0.411 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.269	1606	5 %	RANDOM
R_work	0.237	-	-	-
all	0.239	31845	-	-
obs	0.239	30225	99.96 %	-

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: 59.21 Å² / B_iso mean: 33.078 Å² / B_iso min: 2 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.04 Å²	-0.02 Å²	0 Å²
2-	-	-0.04 Å²	0 Å²
3-	-	-	0.06 Å²

Refinement step

Cycle: LAST / Resolution: 2.8→46.984 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8689	0	0	4	8693

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	8773
X-RAY DIFFRACTION	r_angle_refined_deg	1.579	2.003	11702
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.647	5	1061
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.601	24.278	353
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.524	15	1932
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.086	15	56
X-RAY DIFFRACTION	r_chiral_restr	0.162	0.2	1411
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	6004
X-RAY DIFFRACTION	r_nbd_refined	0.225	0.2	3757
X-RAY DIFFRACTION	r_nbtor_refined	0.312	0.2	6347
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.146	0.2	143
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.333	0.2	119
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.249	0.2	12
X-RAY DIFFRACTION	r_mcbond_it	0.487	1.5	5454
X-RAY DIFFRACTION	r_mcangle_it	0.78	2	8625
X-RAY DIFFRACTION	r_scbond_it	1.303	3	3595
X-RAY DIFFRACTION	r_scangle_it	2.273	4.5	3077

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	550	TIGHT POSITIONAL	0.08	0.05
1	2	B	550	TIGHT POSITIONAL	0.06	0.05
1	3	C	550	TIGHT POSITIONAL	0.07	0.05
1	4	D	550	TIGHT POSITIONAL	0.07	0.05
1	5	E	550	TIGHT POSITIONAL	0.07	0.05
1	6	F	550	TIGHT POSITIONAL	0.08	0.05
1	7	G	550	TIGHT POSITIONAL	0.06	0.05
1	8	H	550	TIGHT POSITIONAL	0.06	0.05
1	9	I	550	TIGHT POSITIONAL	0.06	0.05
1	10	J	550	TIGHT POSITIONAL	0.07	0.05
1	11	K	550	TIGHT POSITIONAL	0.07	0.05
1	12	M	550	TIGHT POSITIONAL	0.08	0.05
1	1	A	44	MEDIUM POSITIONAL	0.53	0.5
1	2	B	44	MEDIUM POSITIONAL	0.44	0.5
1	3	C	44	MEDIUM POSITIONAL	0.39	0.5
1	4	D	44	MEDIUM POSITIONAL	0.34	0.5
1	5	E	44	MEDIUM POSITIONAL	0.52	0.5
1	6	F	44	MEDIUM POSITIONAL	0.6	0.5
1	7	G	44	MEDIUM POSITIONAL	0.33	0.5
1	8	H	44	MEDIUM POSITIONAL	0.46	0.5
1	9	I	44	MEDIUM POSITIONAL	0.43	0.5
1	10	J	44	MEDIUM POSITIONAL	0.48	0.5
1	11	K	44	MEDIUM POSITIONAL	1.14	0.5
1	12	M	44	MEDIUM POSITIONAL	0.88	0.5
1	1	A	7	LOOSE POSITIONAL	1.13	5
1	2	B	7	LOOSE POSITIONAL	0.77	5
1	3	C	7	LOOSE POSITIONAL	0.86	5
1	4	D	7	LOOSE POSITIONAL	0.7	5
1	5	E	7	LOOSE POSITIONAL	0.62	5
1	6	F	7	LOOSE POSITIONAL	0.67	5
1	7	G	7	LOOSE POSITIONAL	0.75	5
1	8	H	7	LOOSE POSITIONAL	0.68	5
1	9	I	7	LOOSE POSITIONAL	1.27	5
1	10	J	7	LOOSE POSITIONAL	2.45	5
1	11	K	7	LOOSE POSITIONAL	1.1	5
1	12	M	7	LOOSE POSITIONAL	0.74	5
1	1	A	550	TIGHT THERMAL	0.16	0.5
1	2	B	550	TIGHT THERMAL	0.09	0.5
1	3	C	550	TIGHT THERMAL	0.11	0.5
1	4	D	550	TIGHT THERMAL	0.09	0.5
1	5	E	550	TIGHT THERMAL	0.11	0.5
1	6	F	550	TIGHT THERMAL	0.11	0.5
1	7	G	550	TIGHT THERMAL	0.09	0.5
1	8	H	550	TIGHT THERMAL	0.08	0.5
1	9	I	550	TIGHT THERMAL	0.1	0.5
1	10	J	550	TIGHT THERMAL	0.1	0.5
1	11	K	550	TIGHT THERMAL	0.1	0.5
1	12	M	550	TIGHT THERMAL	0.11	0.5
1	1	A	44	MEDIUM THERMAL	0.7	2
1	2	B	44	MEDIUM THERMAL	0.62	2
1	3	C	44	MEDIUM THERMAL	0.71	2
1	4	D	44	MEDIUM THERMAL	0.87	2
1	5	E	44	MEDIUM THERMAL	1.02	2
1	6	F	44	MEDIUM THERMAL	0.76	2
1	7	G	44	MEDIUM THERMAL	0.63	2
1	8	H	44	MEDIUM THERMAL	0.61	2
1	9	I	44	MEDIUM THERMAL	0.59	2
1	10	J	44	MEDIUM THERMAL	0.78	2
1	11	K	44	MEDIUM THERMAL	1.36	2
1	12	M	44	MEDIUM THERMAL	0.92	2
1	1	A	7	LOOSE THERMAL	3.95	10
1	2	B	7	LOOSE THERMAL	0.74	10
1	3	C	7	LOOSE THERMAL	2.35	10
1	4	D	7	LOOSE THERMAL	0.96	10
1	5	E	7	LOOSE THERMAL	1.66	10
1	6	F	7	LOOSE THERMAL	3.09	10
1	7	G	7	LOOSE THERMAL	6.77	10
1	8	H	7	LOOSE THERMAL	5.12	10
1	9	I	7	LOOSE THERMAL	3.18	10
1	10	J	7	LOOSE THERMAL	7.46	10
1	11	K	7	LOOSE THERMAL	1.2	10
1	12	M	7	LOOSE THERMAL	3.33	10
2	1	A	550	TIGHT POSITIONAL	0.19	0.05
2	2	L	550	TIGHT POSITIONAL	0.12	0.05
2	3	N	550	TIGHT POSITIONAL	0.13	0.05
2	1	A	7	LOOSE POSITIONAL	1.59	5
2	2	L	7	LOOSE POSITIONAL	0.7	5
2	3	N	7	LOOSE POSITIONAL	1.85	5
2	1	A	550	TIGHT THERMAL	0.2	0.5
2	2	L	550	TIGHT THERMAL	0.13	0.5
2	3	N	550	TIGHT THERMAL	0.14	0.5
2	1	A	7	LOOSE THERMAL	2.18	10
2	2	L	7	LOOSE THERMAL	0.93	10
2	3	N	7	LOOSE THERMAL	1.81	10

LS refinement shell

Resolution: 2.8→2.873 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.346	116	-
R_work	0.32	2223	-
all	-	2339	-
obs	-	2223	100 %

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	3.7867	1.5194	-0.0952	7.1481	3.0607	4.01	0.036	-0.4745	0.5113	0.0134	0.2205	-0.2288	-0.1322	0.6252	-0.2564	-0.2274	-0.0724	0.0502	0.0022	-0.1054	0.015	-5.756	-10.8262	-18.5417
2	10.9283	5.0887	-0.9666	4.4251	0.501	1.9942	-0.1288	0.0952	0.4502	-0.0717	-0.0878	0.3331	-0.0299	-0.2208	0.2166	-0.0901	-0.0937	0.0038	-0.0997	-0.021	-0.0871	-19.8643	-23.7919	-26.7101
3	3.9992	2.6429	-1.2903	5.09	1.0411	4.9751	-0.0372	-0.3461	-0.0205	-0.1153	0.0088	-0.0943	-0.3132	0.5812	0.0284	-0.1616	-0.0367	-0.0241	-0.0484	0.0058	-0.1897	4.3632	-59.8374	-17.7801
4	10.4933	2.1925	0.2668	4.3305	2.1139	2.434	-0.019	0.0338	0.2491	-0.2323	-0.116	-0.0428	0.1055	-0.3337	0.1349	-0.0991	-0.1029	0.0908	-0.0658	-0.029	-0.0714	-10.3451	-71.263	-26.7871
5	3.1272	1.4655	-0.2862	6.0733	0.1985	2.7446	0.0105	-0.3226	0.2042	0.1171	-0.1368	0.1414	-0.0378	0.0844	0.1263	-0.238	-0.0224	0.0116	-0.0693	-0.0532	-0.2175	-42.197	-43.7949	-17.2852
6	9.5096	2.3219	0.1623	2.0619	-0.3832	2.409	-0.069	0.0243	0.121	-0.2125	0.0611	0.1125	0.0061	-0.2539	0.008	-0.153	-0.0244	-0.0068	-0.1087	-0.0728	-0.1633	-56.1601	-56.5662	-26.0097
7	4.694	-3.3282	1.7188	7.7848	-1.7155	4.3113	-0.0644	-0.193	0.1228	-0.0934	0.1197	-0.1327	-0.155	-0.2984	-0.0553	0.0381	0.0492	-0.0768	-0.2308	-0.0085	-0.1054	2.9957	-37.15	27.7791
8	3.7632	0.3845	1.2524	13.0979	-1.3317	2.2174	-0.2944	0.1999	0.2638	-0.3329	0.1088	-0.6245	-0.6876	0.0112	0.1856	0.3982	0.1093	-0.1858	-0.1694	-0.0358	0.1115	-0.7871	-18.8957	18.4019
9	6.0645	0.1591	2.4453	5.8134	1.9194	4.7238	-0.1615	0.1713	0.1053	0.4875	0.1527	-0.2028	0.5434	-0.0497	0.0088	-0.0666	-0.0173	-0.035	-0.1564	-0.0523	-0.2108	-2.2848	-48.6959	5.0359
10	7.2116	-4.1224	0.0881	4.2623	1.1297	2.6724	0.0714	0.08	0.464	0.0501	-0.1517	-0.1688	-0.1559	-0.5112	0.0803	-0.1326	-0.0407	0.0083	0.0035	-0.0443	-0.1497	-20.6473	-43.8844	-3.1024
11	7.8089	-0.8725	-0.1878	2.6615	-1.7807	1.475	-0.2033	-0.0205	-0.161	0.1801	0.1995	0.0183	0.3176	0.023	0.0038	-0.0772	-0.0051	0.0051	-0.1009	-0.0127	-0.1966	-41.4301	-80.7885	4.5915
12	5.9322	-2.9162	1.5794	3.3978	0.1898	1.7309	-0.0223	-0.1791	-0.1612	-0.199	0.0668	0.1993	-0.0613	-0.2309	-0.0445	-0.1532	0.0005	-0.0083	-0.0131	0.0342	-0.1767	-57.9786	-71.5309	-3.9473
13	0.7565	-0.7722	1.0716	6.1926	-0.7941	3.5097	0.1687	0.1526	-0.321	-0.1989	-0.1385	0.0125	0.0946	0.0237	-0.0301	-0.0391	0.0257	0.0192	-0.1213	-0.0005	-0.153	-32.493	-69.2592	28.4168
14	3.0734	0.0187	0.862	6.153	-0.792	0.8655	-0.0755	0.2526	0.2172	-0.2342	-0.0139	0.3737	-0.4664	0.2397	0.0894	-0.014	0.0024	-0.0487	-0.1716	-0.008	-0.1243	-34.3753	-51.2432	18.4233

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 77
2	X-RAY DIFFRACTION	2	B	3 - 77
3	X-RAY DIFFRACTION	3	C	3 - 77
4	X-RAY DIFFRACTION	4	D	3 - 77
5	X-RAY DIFFRACTION	5	E	3 - 77
6	X-RAY DIFFRACTION	6	F	3 - 77
7	X-RAY DIFFRACTION	7	G	3 - 77
8	X-RAY DIFFRACTION	8	H	3 - 77
9	X-RAY DIFFRACTION	9	I	3 - 77
10	X-RAY DIFFRACTION	10	J	3 - 77
11	X-RAY DIFFRACTION	11	K	3 - 77
12	X-RAY DIFFRACTION	12	L	3 - 77
13	X-RAY DIFFRACTION	13	M	3 - 77
14	X-RAY DIFFRACTION	14	N	3 - 77

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