PDB-6jw3: Degenerate RVD RG forms a distinct loop conformation

ID or keywords:

Entry

Database: PDB / ID: 6jw3

Title

Degenerate RVD RG forms a distinct loop conformation

Components

DNA (5'-D(*AP*GP*AP*GP*AP*CP*GP*CP*GP*AP*AP*GP*GP*GP*AP*CP*A)-3')
DNA (5'-D(*TP*GP*TP*CP*CP*CP*TP*TP*(5CM)P*GP*CP*GP*TP*CP*TP*CP*T)-3')
TAL effector

Keywords

DNA BINDING PROTEIN/DNA / methylation TAL effector complex / DNA BINDING PROTEIN-DNA complex

Function / homology

: / TAL effector repeat / TAL effector repeat / host cell nucleus / extracellular region / DNA / DNA (> 10) / Hax3

Function and homology information

Biological species

Xanthomonas campestris pv. armoraciae (bacteria)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.1 Å

Authors

Liu, L. / Yi, C.

Funding support

China, 2items

Citation

Journal: J.Mol.Biol. / Year: 2020
Title: Structural Insights into the Specific Recognition of 5-methylcytosine and 5-hydroxymethylcytosine by TAL Effectors.
Authors: Liu, L. / Zhang, Y. / Liu, M. / Wei, W. / Yi, C. / Peng, J.

History

Deposition	Apr 18, 2019	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Apr 22, 2020	Provider: repository / Type: Initial release
Revision 1.1	Nov 4, 2020	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Nov 22, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim 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_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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6jw3.cif.gz	872.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	6jw3_validation.pdf.gz	516.1 KB	Display	wwPDB validaton report
Full document	6jw3_full_validation.pdf.gz	549.1 KB	Display
Data in XML	6jw3_validation.xml.gz	68.7 KB	Display
Data in CIF	6jw3_validation.cif.gz	96 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jw/6jw3 ftp://data.pdbj.org/pub/pdb/validation_reports/jw/6jw3	HTTPS FTP

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Related structure data

Related structure data	6jvzC 6jw0C 6jw1C 6jw2C 6jw4C 6jw5C 4gjpS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6jw4-1 6jw5-2 4osw-2 6jw4-3 6jw4-2 6jw5-4 6jw5-3 6jw2-1 4osm-2 4ot0-2 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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

S: Starting model for refinement

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	#67 - Jul 2005 TATA-Binding Protein similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #253 - Jan 2021 Expressome similarity (1) #180 - Dec 2014 TAL Effectors similarity (3) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #135 - Mar 2011 Integrase similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #227 - Nov 2018 Telomerase similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #84 - Dec 2006 Transposase similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #119 - Nov 2009 Designed DNA Crystal similarity (1) #125 - May 2010 Parvoviruses similarity (1) #131 - Nov 2010 Inteins similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #23 - Nov 2001 DNA similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #8 - Aug 2000 Restriction Enzymes similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#67 - Jul 2005
TATA-Binding Protein
similarity (1)
#168 - Dec 2013
DNA Helicase
similarity (1)
#255 - Mar 2021
Cisplatin and DNA
similarity (1)
#91 - Jul 2007
Thymine Dimers
similarity (1)
#122 - Feb 2010
Enhanceosome
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#172 - Apr 2014
RecA and Rad51
similarity (1)
#181 - Jan 2015
Cascade and CRISPR
similarity (1)
#253 - Jan 2021
Expressome
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#112 - Apr 2009
Oct and Sox Transcription Factors
similarity (1)
#135 - Mar 2011
Integrase
similarity (1)
#150 - Jun 2012
Sliding Clamps
similarity (1)
#227 - Nov 2018
Telomerase
similarity (1)
#48 - Dec 2003
Catabolite Activator Protein
similarity (1)
#84 - Dec 2006
Transposase
similarity (1)
#139 - Jul 2011
DNA Methyltransferase
similarity (1)
#155 - Nov 2012
Vitamin D Receptor
similarity (1)
#3 - Mar 2000
DNA Polymerase
similarity (1)
#40 - Apr 2003
RNA Polymerase
similarity (1)
#73 - Jan 2006
Topoisomerase
similarity (1)
#87 - Mar 2007
Zinc Fingers
similarity (1)
#119 - Nov 2009
Designed DNA Crystal
similarity (1)
#125 - May 2010
Parvoviruses
similarity (1)
#131 - Nov 2010
Inteins
similarity (1)
#160 - Apr 2013
Actinomycin
similarity (1)
#190 - Oct 2015
Two-component Systems
similarity (1)
#23 - Nov 2001
DNA
similarity (1)
#240 - Dec 2019
Hypoxia-Inducible Factors
similarity (1)
#257 - May 2021
Fetal Hemoglobin
similarity (1)
#258 - Jun 2021
Glucocorticoid Receptor and Dexamethasone
similarity (1)
#31 - Jul 2002
p53 Tumor Suppressor
similarity (1)
#33 - Sep 2002
HIV Reverse Transcriptase
similarity (1)
#39 - Mar 2003
lac Repressor
similarity (1)
#45 - Sep 2003
Estrogen Receptor
similarity (1)
#55 - Jul 2004
DNA Ligase
similarity (1)
#7 - Jul 2000
Nucleosome
similarity (1)
#8 - Aug 2000
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similarity (1)
#92 - Aug 2007
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similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

A: TAL effector

I: DNA (5'-D(*TP*GP*TP*CP*CP*CP*TP*TP*(5CM)P*GP*CP*GP*TP*CP*TP*CP*T)-3')

J: DNA (5'-D(*AP*GP*AP*GP*AP*CP*GP*CP*GP*AP*AP*GP*GP*GP*AP*CP*A)-3')

B: TAL effector

C: DNA (5'-D(*TP*GP*TP*CP*CP*CP*TP*TP*(5CM)P*GP*CP*GP*TP*CP*TP*CP*T)-3')

D: DNA (5'-D(*AP*GP*AP*GP*AP*CP*GP*CP*GP*AP*AP*GP*GP*GP*AP*CP*A)-3')

E: TAL effector

F: DNA (5'-D(*TP*GP*TP*CP*CP*CP*TP*TP*(5CM)P*GP*CP*GP*TP*CP*TP*CP*T)-3')

G: DNA (5'-D(*AP*GP*AP*GP*AP*CP*GP*CP*GP*AP*AP*GP*GP*GP*AP*CP*A)-3')

H: TAL effector

K: DNA (5'-D(*TP*GP*TP*CP*CP*CP*TP*TP*(5CM)P*GP*CP*GP*TP*CP*TP*CP*T)-3')

L: DNA (5'-D(*AP*GP*AP*GP*AP*CP*GP*CP*GP*AP*AP*GP*GP*GP*AP*CP*A)-3')

249 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: TAL effector

I: DNA (5'-D(*TP*GP*TP*CP*CP*CP*TP*TP*(5CM)P*GP*CP*GP*TP*CP*TP*CP*T)-3')

J: DNA (5'-D(*AP*GP*AP*GP*AP*CP*GP*CP*GP*AP*AP*GP*GP*GP*AP*CP*A)-3')

defined by author&software
Evidence: gel filtration
62.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: TAL effector

C: DNA (5'-D(*TP*GP*TP*CP*CP*CP*TP*TP*(5CM)P*GP*CP*GP*TP*CP*TP*CP*T)-3')

D: DNA (5'-D(*AP*GP*AP*GP*AP*CP*GP*CP*GP*AP*AP*GP*GP*GP*AP*CP*A)-3')

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

3

E: TAL effector

F: DNA (5'-D(*TP*GP*TP*CP*CP*CP*TP*TP*(5CM)P*GP*CP*GP*TP*CP*TP*CP*T)-3')

G: DNA (5'-D(*AP*GP*AP*GP*AP*CP*GP*CP*GP*AP*AP*GP*GP*GP*AP*CP*A)-3')

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

4

H: TAL effector

K: DNA (5'-D(*TP*GP*TP*CP*CP*CP*TP*TP*(5CM)P*GP*CP*GP*TP*CP*TP*CP*T)-3')

L: DNA (5'-D(*AP*GP*AP*GP*AP*CP*GP*CP*GP*AP*AP*GP*GP*GP*AP*CP*A)-3')

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

Unit cell

Length a, b, c (Å)	94.169, 93.622, 167.632
Angle α, β, γ (deg.)	90.00, 102.80, 90.00
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	MET	MET	HIS	HIS	A	A	230 - 726	1 - 497
2	1	MET	MET	HIS	HIS	B	D	230 - 726	1 - 497
1	2	MET	MET	HIS	HIS	A	A	230 - 726	1 - 497
2	2	MET	MET	HIS	HIS	E	G	230 - 726	1 - 497
1	3	MET	MET	HIS	HIS	A	A	230 - 726	1 - 497
2	3	MET	MET	HIS	HIS	H	J	230 - 726	1 - 497
1	4	DT	DT	DT	DT	I	B	-2 - 14	1 - 17
2	4	DT	DT	DT	DT	C	E	-2 - 14	1 - 17
1	5	DT	DT	DT	DT	I	B	-2 - 14	1 - 17
2	5	DT	DT	DT	DT	F	H	-2 - 14	1 - 17
1	6	DT	DT	DT	DT	I	B	-2 - 14	1 - 17
2	6	DT	DT	DT	DT	K	K	-2 - 14	1 - 17
1	7	DA	DA	DA	DA	J	C	-14 - 2	1 - 17
2	7	DA	DA	DA	DA	D	F	-14 - 2	1 - 17
1	8	DA	DA	DA	DA	J	C	-14 - 2	1 - 17
2	8	DA	DA	DA	DA	G	I	-14 - 2	1 - 17
1	9	DA	DA	DA	DA	J	C	-14 - 2	1 - 17
2	9	DA	DA	DA	DA	L	L	-14 - 2	1 - 17
1	10	MET	MET	HIS	HIS	B	D	230 - 726	1 - 497
2	10	MET	MET	HIS	HIS	E	G	230 - 726	1 - 497
1	11	MET	MET	HIS	HIS	B	D	230 - 726	1 - 497
2	11	MET	MET	HIS	HIS	H	J	230 - 726	1 - 497
1	12	DT	DT	DT	DT	C	E	-2 - 14	1 - 17
2	12	DT	DT	DT	DT	F	H	-2 - 14	1 - 17
1	13	DT	DT	DT	DT	C	E	-2 - 14	1 - 17
2	13	DT	DT	DT	DT	K	K	-2 - 14	1 - 17
1	14	DA	DA	DA	DA	D	F	-14 - 2	1 - 17
2	14	DA	DA	DA	DA	G	I	-14 - 2	1 - 17
1	15	DA	DA	DA	DA	D	F	-14 - 2	1 - 17
2	15	DA	DA	DA	DA	L	L	-14 - 2	1 - 17
1	16	MET	MET	HIS	HIS	E	G	230 - 726	1 - 497
2	16	MET	MET	HIS	HIS	H	J	230 - 726	1 - 497
1	17	DT	DT	DT	DT	F	H	-2 - 14	1 - 17
2	17	DT	DT	DT	DT	K	K	-2 - 14	1 - 17
1	18	DA	DA	DA	DA	G	I	-14 - 2	1 - 17
2	18	DA	DA	DA	DA	L	L	-14 - 2	1 - 17

NCS ensembles :

#1: Protein	TAL effector Mass: 51881.672 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Xanthomonas campestris pv. armoraciae (bacteria) Production host: Escherichia coli (E. coli) / References: UniProt: Q3ZD72*PLUS
#2: DNA chain	DNA (5'-D(TPGPTPCPCPCPTPTP(5CM)PGPCPGPTPCPTPCPT)-3') Mass: 5110.309 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source*: (synth.) synthetic construct (others)
#3: DNA chain	DNA (5'-D(APGPAPGPAPCPGPCPGPAPAPGPGPGPAPCPA)-3') Mass: 5319.477 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source*: (synth.) synthetic construct (others)
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 10 / 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: 2.9 Å³/Da / Density % sol: 57.64 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop Details: 8-10% PEG3350 (w/v), 10% ethanol and 0.1M MES pH 6.7

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL18U1 / Wavelength: 0.9793 Å
Detector	Type: MAR CCD 130 mm / Detector: CCD / Date: Jul 18, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9793 Å / Relative weight: 1
Reflection	Resolution: 3.09→50 Å / Num. obs: 73997 / % possible obs: 98.8 % / Redundancy: 4.6 % / R_rim(I) all: 0.092 / Net I/σ(I): 2
Reflection shell	Resolution: 3.09→3.18 Å / Num. unique obs: 43876 / R_rim(I) all: 0.092

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0049	refinement
HKL-3000		data reduction
SCALEPACK		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4GJP

4gjp

Resolution: 3.1→50 Å / Cor.coef. F_o:F_c: 0.891 / Cor.coef. F_o:F_c free: 0.861 / SU B: 59.633 / SU ML: 0.457 / Cross valid method: THROUGHOUT / ESU R Free: 0.57
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS SF FILE CONTAINS FRIEDEL PAIRS UNDER I/F_MINUS AND I/F_PLUS COLUMNS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.27782	2348	5.1 %	RANDOM
R_work	0.24264	-	-	-
obs	0.24442	73997	89.01 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 68.589 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2 Å²	-0 Å²	2 Å²
2-	-	-1.58 Å²	-0 Å²
3-	-	-	-1.2 Å²

Refinement step

Cycle: 1 / Resolution: 3.1→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14420	2764	0	10	17194

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.018	17732
X-RAY DIFFRACTION	r_bond_other_d	0.005	0.02	16368
X-RAY DIFFRACTION	r_angle_refined_deg	1.34	1.829	24756
X-RAY DIFFRACTION	r_angle_other_deg	1.268	3	37608
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.022	5	1984
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.098	25.839	548
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.776	15	2376
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	22.477	15	68
X-RAY DIFFRACTION	r_chiral_restr	0.08	0.2	2880
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	18640
X-RAY DIFFRACTION	r_gen_planes_other	0.005	0.02	3732
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	0.63	0.828	7948
X-RAY DIFFRACTION	r_mcbond_other	0.628	0.828	7947
X-RAY DIFFRACTION	r_mcangle_it	1.149	1.237	9928
X-RAY DIFFRACTION	r_mcangle_other	1.148	1.238	9929
X-RAY DIFFRACTION	r_scbond_it	0.494	0.85	9784
X-RAY DIFFRACTION	r_scbond_other	0.494	0.85	9785
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	0.909	1.264	14829
X-RAY DIFFRACTION	r_long_range_B_refined	2.486	6.868	20994
X-RAY DIFFRACTION	r_long_range_B_other	2.487	6.862	20992
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 / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	30080	0.08
1	2	B	30080	0.08
2	1	A	30206	0.07
2	2	E	30206	0.07
3	1	A	30299	0.07
3	2	H	30299	0.07
4	1	I	1405	0.08
4	2	C	1405	0.08
5	1	I	1396	0.08
5	2	F	1396	0.08
6	1	I	1397	0.09
6	2	K	1397	0.09
7	1	J	1260	0.07
7	2	D	1260	0.07
8	1	J	1260	0.08
8	2	G	1260	0.08
9	1	J	1258	0.07
9	2	L	1258	0.07
10	1	B	30522	0.06
10	2	E	30522	0.06
11	1	B	30618	0.06
11	2	H	30618	0.06
12	1	C	1398	0.08
12	2	F	1398	0.08
13	1	C	1400	0.08
13	2	K	1400	0.08
14	1	D	1278	0.02
14	2	G	1278	0.02
15	1	D	1264	0.03
15	2	L	1264	0.03
16	1	E	31025	0.03
16	2	H	31025	0.03
17	1	F	1422	0.06
17	2	K	1422	0.06
18	1	G	1277	0.05
18	2	L	1277	0.05

LS refinement shell

Resolution: 3.1→3.18 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.399	73	-
R_work	0.337	1399	-
obs	-	-	38.64 %

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	1.5456	0.6215	-0.7591	3.0582	-1.2981	2.4468	0.0446	-0.0139	-0.0894	0.5808	-0.1373	-0.1069	-0.4489	0.4414	0.0927	0.3993	-0.0733	-0.1531	0.4751	-0.0034	0.3531	26.1571	0.4579	60.1539
2	3.8853	1.2402	-2.7278	3.1248	0.8791	3.0549	0.4233	0.1528	-0.0129	0.5956	-0.2507	-0.184	-0.145	-0.2518	-0.1726	0.5451	-0.1002	-0.0872	0.3534	0.1061	0.2794	24.0808	-3.3301	65.7184
3	3.8239	0.4073	-0.0747	3.5835	-2.7835	6.4619	-0.0427	-0.2266	0.1105	1.0793	0.0461	0.4529	-1.0994	0.1225	-0.0033	0.6206	0.0205	0.0055	0.2853	0.0016	0.3653	22.0709	-2.6212	66.8153
4	1.6731	0.3726	0.3094	3.3234	0.6952	3.7667	-0.1852	0.0113	0.1072	-0.1438	0.203	0.0088	-0.0114	-0.164	-0.0178	0.0516	-0.0019	-0.1013	0.4959	0.0435	0.3091	46.2124	-46.0517	23.2439
5	1.8528	-0.373	-1.4113	3.068	-2.7286	4.1513	-0.0479	-0.3441	-0.0422	-0.1396	0.0504	0.1056	0.1768	0.4726	-0.0025	0.1152	-0.1427	-0.0785	0.5598	-0.0903	0.2759	48.0636	-49.908	17.566
6	3.9996	0.116	2.3063	3.6715	1.6788	5.8723	0.141	0.0495	0.1064	-0.7939	-0.0107	-0.5793	-0.6818	-0.1615	-0.1303	0.3686	-0.1837	0.0165	0.4063	0.0436	0.2949	49.8531	-49.1475	16.305
7	3.2111	-1.6655	-1.4646	2.7362	0.7367	3.0641	0.3848	0.2637	-0.085	-0.6412	-0.5938	-0.141	0.0738	0.0147	0.2089	0.5207	0.0946	-0.0933	0.496	-0.0453	0.5046	76.7334	-53.3999	60.7011
8	0.8393	-1.8735	-0.8691	6.4541	-0.8288	4.3489	0.2401	-0.0127	-0.0749	-0.8386	-0.2794	0.0822	0.0919	0.3149	0.0393	0.4329	0.1009	0.0534	0.4828	-0.1433	0.5086	82.8744	-56.5236	58.3384
9	7.9675	-0.991	-0.1623	4.2587	1.3844	4.3067	-0.4987	0.3892	-0.4588	-0.6422	0.1344	-0.2083	0.0777	0.0736	0.3643	0.6158	0.1926	0.0501	0.3856	0.1168	0.5171	82.7114	-58.8349	57.7695
10	3.3489	0.7005	0.1086	2.0516	-0.3477	3.72	0.0755	0.1804	0.0326	0.1766	-0.2539	0.0489	0.4075	0.0769	0.1784	0.3307	0.0851	-0.0775	0.4064	-0.0226	0.38	93.7026	-6.021	19.5681
11	1.0719	1.4067	-2.1565	6.9377	0.0555	6.2488	-0.0643	0.2672	-0.0411	0.2907	-0.0389	0.2635	0.6328	-0.5762	0.1032	0.1985	0.0529	-0.1449	0.4278	-0.0066	0.3153	87.3433	-9.2632	21.1203
12	7.5474	-0.0424	2.5917	4.4061	-0.1476	4.2634	-0.4308	-0.2776	-0.4238	0.4967	0.1606	0.282	0.7576	-0.1995	0.2702	0.3967	-0.0878	0.0429	0.479	-0.0496	0.5385	87.4715	-11.4653	21.6754

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	230 - 726
2	X-RAY DIFFRACTION	2	I	-2 - 14
3	X-RAY DIFFRACTION	3	J	-14 - 2
4	X-RAY DIFFRACTION	4	B	230 - 726
5	X-RAY DIFFRACTION	5	C	-2 - 14
6	X-RAY DIFFRACTION	6	D	-14 - 2
7	X-RAY DIFFRACTION	7	E	230 - 726
8	X-RAY DIFFRACTION	8	F	-2 - 14
9	X-RAY DIFFRACTION	9	G	-14 - 2
10	X-RAY DIFFRACTION	10	H	230 - 726
11	X-RAY DIFFRACTION	11	K	-2 - 14
12	X-RAY DIFFRACTION	12	L	-14 - 2

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