PDB-5nml: Nb36 Ser85Cys with Hg bound

ID or keywords:

Entry

Database: PDB / ID: 5nml

Title

Nb36 Ser85Cys with Hg bound

Components

Nanobody Nb36 Ser85Cys

Keywords

IMMUNE SYSTEM / Ig domain llama single domain antibody nanobody Hg derivative

Function / homology

Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta / :

Function and homology information

Biological species

Lama glama (llama)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.5 Å

Authors

Hansen, S.B. / Andersen, K.R. / Laursen, N.S. / Andersen, G.R.

Funding support

Denmark, 1items

Citation

Journal: Acta Crystallogr D Struct Biol / Year: 2017
Title: Introducing site-specific cysteines into nanobodies for mercury labelling allows de novo phasing of their crystal structures.
Authors: Hansen, S.B. / Laursen, N.S. / Andersen, G.R. / Andersen, K.R.

History

Deposition	Apr 6, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 7, 2017	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 2017	Group: Data collection / Database references / Category: citation / citation_author / diffrn_source 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.title / _citation.year / _citation_author.name / _diffrn_source.pdbx_synchrotron_site
Revision 1.2	Nov 1, 2017	Group: Database references / Category: citation Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.3	Nov 29, 2023	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_database_related / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_related.db_name / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _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.ptnr1_symmetry / _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_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry / _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
Revision 1.4	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5nml.cif.gz	439.6 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5nml_validation.pdf.gz	522 KB	Display	wwPDB validaton report
Full document	5nml_full_validation.pdf.gz	538 KB	Display
Data in XML	5nml_validation.xml.gz	37.3 KB	Display
Data in CIF	5nml_validation.cif.gz	51.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/nm/5nml ftp://data.pdbj.org/pub/pdb/validation_reports/nm/5nml	HTTPS FTP

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Related structure data

Related structure data	5nluC 5nlwC 5nm0C C: citing same article (ref.)
Similar structure data	2azb-d 3sbw-2 2h3l-1 1zox-d 3ag7-d 1mzk-d 1py9-d 2mhr-d 4n1l-d 4fbo-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) 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 - HomologyF&H Search

Related structure data

5nluC

5nlwC

5nm0C

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	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #147 - Mar 2012 Rhodopsin similarity (1) #100 - Apr 2008 Adrenergic Receptors similarity (1) #156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #196 - Apr 2016 Lead Poisoning similarity (1) #224 - Aug 2018 Legumain similarity (1) #225 - Sep 2018 Phytase similarity (1) #238 - Oct 2019 Ribonucleotide Reductase similarity (1) #27 - Mar 2002 Bacteriorhodopsin similarity (1) #49 - Jan 2004 Carbonic Anhydrase similarity (1) #58 - Oct 2004 G Proteins similarity (1) #66 - Jun 2005 Carotenoid Oxygenase similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#21 - Sep 2001
Antibodies
similarity (1)
#256 - Apr 2021
SARS-CoV-2 Spike and Antibodies
similarity (1)
#147 - Mar 2012
Rhodopsin
similarity (1)
#100 - Apr 2008
Adrenergic Receptors
similarity (1)
#156 - Dec 2012
ABO Blood Type Glycosyltransferases
similarity (1)
#160 - Apr 2013
Actinomycin
similarity (1)
#172 - Apr 2014
RecA and Rad51
similarity (1)
#196 - Apr 2016
Lead Poisoning
similarity (1)
#224 - Aug 2018
Legumain
similarity (1)
#225 - Sep 2018
Phytase
similarity (1)
#238 - Oct 2019
Ribonucleotide Reductase
similarity (1)
#27 - Mar 2002
Bacteriorhodopsin
similarity (1)
#49 - Jan 2004
Carbonic Anhydrase
similarity (1)
#58 - Oct 2004
G Proteins
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Carotenoid Oxygenase
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Twenty Years of Molecules
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Deposited unit

A: Nanobody Nb36 Ser85Cys

B: Nanobody Nb36 Ser85Cys

C: Nanobody Nb36 Ser85Cys

D: Nanobody Nb36 Ser85Cys

E: Nanobody Nb36 Ser85Cys

F: Nanobody Nb36 Ser85Cys

G: Nanobody Nb36 Ser85Cys

H: Nanobody Nb36 Ser85Cys

I: Nanobody Nb36 Ser85Cys

J: Nanobody Nb36 Ser85Cys

hetero molecules

138 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Nanobody Nb36 Ser85Cys

hetero molecules

defined by author
Evidence: gel filtration
13.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Nanobody Nb36 Ser85Cys

hetero molecules

defined by author
14.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Nanobody Nb36 Ser85Cys

hetero molecules

defined by author
14.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Nanobody Nb36 Ser85Cys

hetero molecules

defined by author
14 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Nanobody Nb36 Ser85Cys

hetero molecules

defined by author
13.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Nanobody Nb36 Ser85Cys

hetero molecules

defined by author
13.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Nanobody Nb36 Ser85Cys

defined by author
13.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Nanobody Nb36 Ser85Cys

hetero molecules

defined by author
13.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

9

I: Nanobody Nb36 Ser85Cys

defined by author
13.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

10

J: Nanobody Nb36 Ser85Cys

defined by author
13.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	83.960, 99.110, 85.410
Angle α, β, γ (deg.)	90.000, 105.770, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))
2	1	(chain B and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))
3	1	(chain C and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))
4	1	(chain D and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))
5	1	(chain E and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))
6	1	(chain F and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))
7	1	(chain G and (resid 3 through 84 or resid 86 through 118))
8	1	(chain H and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))
9	1	(chain I and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))

NCS domain segments:

Ens-ID: 1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	VAL	VAL	ASN	ASN	(chain A and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	A	A	3 - 84	3 - 84
1	2	LEU	LEU	ALA	ALA	(chain A and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	A	A	86 - 101	86 - 101
1	3	TRP	TRP	SER	SER	(chain A and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	A	A	109 - 118	109 - 118
2	1	VAL	VAL	ASN	ASN	(chain B and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	B	B	3 - 84	3 - 84
2	2	LEU	LEU	ALA	ALA	(chain B and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	B	B	86 - 101	86 - 101
2	3	TRP	TRP	SER	SER	(chain B and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	B	B	109 - 118	109 - 118
3	1	VAL	VAL	ASN	ASN	(chain C and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	C	C	3 - 84	3 - 84
3	2	LEU	LEU	ALA	ALA	(chain C and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	C	C	86 - 101	86 - 101
3	3	TRP	TRP	SER	SER	(chain C and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	C	C	109 - 118	109 - 118
4	1	VAL	VAL	ASN	ASN	(chain D and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	D	D	3 - 84	3 - 84
4	2	LEU	LEU	ALA	ALA	(chain D and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	D	D	86 - 101	86 - 101
4	3	TRP	TRP	SER	SER	(chain D and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	D	D	109 - 118	109 - 118
5	1	VAL	VAL	ASN	ASN	(chain E and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	E	E	3 - 84	3 - 84
5	2	LEU	LEU	ALA	ALA	(chain E and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	E	E	86 - 101	86 - 101
5	3	TRP	TRP	SER	SER	(chain E and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	E	E	109 - 118	109 - 118
6	1	VAL	VAL	ASN	ASN	(chain F and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	F	F	3 - 84	3 - 84
6	2	LEU	LEU	ALA	ALA	(chain F and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	F	F	86 - 101	86 - 101
6	3	TRP	TRP	SER	SER	(chain F and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	F	F	109 - 118	109 - 118
7	1	VAL	VAL	ASN	ASN	(chain G and (resid 3 through 84 or resid 86 through 118))	G	G	3 - 84	3 - 84
7	2	LEU	LEU	SER	SER	(chain G and (resid 3 through 84 or resid 86 through 118))	G	G	86 - 118	86 - 118
8	1	VAL	VAL	ASN	ASN	(chain H and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	H	H	3 - 84	3 - 84
8	2	LEU	LEU	ALA	ALA	(chain H and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	H	H	86 - 101	86 - 101
8	3	TRP	TRP	SER	SER	(chain H and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	H	H	109 - 118	109 - 118
9	1	VAL	VAL	ASN	ASN	(chain I and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	I	I	3 - 84	3 - 84
9	2	LEU	LEU	ALA	ALA	(chain I and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	I	I	86 - 101	86 - 101
9	3	TRP	TRP	SER	SER	(chain I and (resid 3 through 84 or resid 86 through 101 or resid 109 through 118))	I	I	109 - 118	109 - 118

#1: Antibody	Nanobody Nb36 Ser85Cys Mass: 13594.275 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lama glama (llama) / Production host: Escherichia coli (E. coli)
#2: Chemical	ChemComp-HG / MERCURY (II) ION Mass: 200.590 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: Hg
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₆O₂
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.52 Å³/Da / Density % sol: 51.11 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, sitting drop / pH: 7 / Details: 0.2 M NaMalonate pH 7, 20% w/v PEG 3350

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

PETRA III, EMBL c/o DESY

/ Beamline: P13 (MX1) / Wavelength: 1.008 Å

Detector

Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Feb 15, 2017

Radiation

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

Radiation wavelength

Wavelength: 1.008 Å / Relative weight: 1

Reflection

Resolution: 2.5→45.415 Å / Num. obs: 85113 / % possible obs: 92.8 % / Observed criterion σ(I): -3 / Redundancy: 3.151 % / B_iso Wilson estimate: 67.63 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.072 / R_rim(I) all: 0.087 / Χ²: 1.44 / Net I/σ(I): 10.35

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2.5-2.56	2	1.276	0.57	4087	0.157	1.722	60.8
2.56-2.64	2.085	1.171	0.69	4764	0.199	1.562	71.6
2.64-2.71	2.178	0.913	0.9	5273	0.351	1.197	82
2.71-2.8	2.435	0.723	1.22	5741	0.501	0.92	91.7
2.8-2.89	2.942	0.623	1.66	5905	0.641	0.761	97.6
2.89-2.99	3.554	0.503	2.44	5832	0.786	0.593	99.6
2.99-3.1	3.587	0.361	3.46	5669	0.883	0.425	99.5
3.1-3.23	3.54	0.261	4.59	5376	0.927	0.309	99.6
3.23-3.37	3.322	0.168	6.55	5203	0.966	0.201	99.5
3.37-3.54	3.536	0.125	9.13	4989	0.983	0.148	99.6
3.54-3.73	3.586	0.092	12	4715	0.99	0.109	99.9
3.73-3.95	3.511	0.071	15.13	4471	0.993	0.084	99.8
3.95-4.23	3.297	0.054	18.29	4232	0.995	0.064	99.6
4.23-4.56	3.607	0.043	24.06	3846	0.997	0.05	99.8
4.56-5	3.553	0.041	25.08	3643	0.997	0.048	99.6
5-5.59	3.329	0.041	24.48	3227	0.997	0.049	99.5
5.59-6.46	3.572	0.044	25.32	2890	0.997	0.052	99.6
6.46-7.91	3.403	0.037	29.49	2387	0.997	0.044	99.2
7.91-11.18	3.402	0.027	36.67	1846	0.999	0.032	98.6
11.18-45.415	3.333	0.024	39.18	1017	0.999	0.029	97.9

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Phasing

Phasing	Method: SAD

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Processing

Software

Name	Version	Classification
PHENIX		refinement
XSCALE		data scaling
SOLVE		phasing
RESOLVE		phasing
PDB_EXTRACT	3.22	data extraction
XDS		data reduction

Refinement

Method to determine structure:

SAD / Resolution: 2.5→45.415 Å / SU ML: 0.42 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 30.98

	R_factor	Num. reflection	% reflection
R_free	0.2646	2014	4.61 %
R_work	0.238	-	-
obs	0.2392	43705	93.6 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso max: 217.37 Å² / B_iso mean: 86.8523 Å² / B_iso min: 36.51 Å²

Refinement step

Cycle: final / Resolution: 2.5→45.415 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8462	0	25	0	8487
B_iso mean	-	-	84.95	-	-
Num. residues	-	-	-	-	1128

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	8619
X-RAY DIFFRACTION	f_angle_d	0.658	11639
X-RAY DIFFRACTION	f_chiral_restr	0.045	1311
X-RAY DIFFRACTION	f_plane_restr	0.003	1489
X-RAY DIFFRACTION	f_dihedral_angle_d	8.736	5107

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	4496	X-RAY DIFFRACTION	11.17	TORSIONAL
1	2	B	4496	X-RAY DIFFRACTION	11.17	TORSIONAL
1	3	C	4496	X-RAY DIFFRACTION	11.17	TORSIONAL
1	4	D	4496	X-RAY DIFFRACTION	11.17	TORSIONAL
1	5	E	4496	X-RAY DIFFRACTION	11.17	TORSIONAL
1	6	F	4496	X-RAY DIFFRACTION	11.17	TORSIONAL
1	7	G	4496	X-RAY DIFFRACTION	11.17	TORSIONAL
1	8	H	4496	X-RAY DIFFRACTION	11.17	TORSIONAL
1	9	I	4496	X-RAY DIFFRACTION	11.17	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 14

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.4999-2.5624	0.3603	95	0.3967	1976	2071	62
2.5624-2.6317	0.361	115	0.3754	2309	2424	73
2.6317-2.7091	0.4016	132	0.3589	2645	2777	84
2.7091-2.7966	0.3336	142	0.3319	2936	3078	93
2.7966-2.8965	0.3947	147	0.3219	3113	3260	98
2.8965-3.0125	0.3465	159	0.3074	3178	3337	100
3.0125-3.1495	0.3114	155	0.3049	3154	3309	100
3.1495-3.3155	0.2859	149	0.2787	3187	3336	100
3.3155-3.5232	0.2617	148	0.2591	3195	3343	100
3.5232-3.7951	0.2754	159	0.2431	3160	3319	100
3.7951-4.1768	0.2772	146	0.2281	3185	3331	100
4.1768-4.7806	0.211	151	0.1824	3196	3347	100
4.7806-6.0208	0.2124	160	0.2043	3205	3365	100
6.0208-45.422	0.2432	156	0.2095	3252	3408	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	4.57	2.3808	-0.9482	6.893	-1.7372	5.3936	-0.0137	0.0126	0.053	0.0178	0.0391	0.0246	-0.0277	-0.0049	0.0632	0.222	0.0416	-0.0303	0.3407	0.0322	0.3154	57.0099	19.5832	61.3607
2	5.4569	-0.678	-0.0783	5.2921	0.4692	5.5602	-0.0801	0.3385	0.153	-0.1642	0.3411	0.2324	-0.2037	-0.359	-0.2305	0.288	0.0005	0.0266	0.4953	0.1793	0.4778	33.4232	14.1099	68.5031
3	4.3281	-2.134	-0.0734	6.9533	0.0364	4.962	-0.1991	-0.3252	-0.0326	0.5185	0.0948	-0.111	0.3678	0.0512	0.0259	0.3992	0.0751	0.019	0.3927	-0.0058	0.3507	75.6755	14.5169	80.9733
4	3.8265	1.7815	-1.5491	7.5036	-4.7918	6.454	-0.0957	0.1819	-0.0476	-0.276	0.4151	0.2964	0.3991	-0.4797	-0.2576	0.5861	0.0185	0.0164	0.3654	0.0297	0.407	45.2827	-12.4286	71.7136
5	6.1048	-1.2574	1.1817	6.5318	-0.9351	7.3669	-0.0223	0.3162	-0.1918	-0.3345	0.1274	-0.4473	0.4455	0.7038	-0.0221	0.4613	0.1654	-0.0464	0.5257	-0.1182	0.5664	12.1868	3.0026	60.8981
6	4.0161	-0.6209	-0.2294	8.2929	3.2352	4.8521	0.1606	-0.2623	0.1324	0.126	-0.2181	0.4319	-0.5725	-0.1315	0.0706	0.5196	0.0515	-0.0367	0.4688	-0.1617	0.4732	82.8442	0.3376	39.7039
7	4.3928	0.9388	2.4067	5.1704	2.8361	6.3418	-0.3306	0.7687	-0.0297	-0.7544	0.1259	0.34	-0.3583	-1.8963	0.1967	0.8129	-0.0355	-0.0599	1.4302	0.1454	0.4532	41.45	20.3259	37.1002
8	4.8016	-0.5021	1.1715	8.3194	-3.7413	4.9871	0.1519	0.2663	0.279	0.123	-0.1016	0.159	-0.3447	-0.1337	0.1355	0.8191	0.0873	0.0613	0.4992	0.0781	0.5125	54.9836	-18.5375	25.3836
9	5.6139	-0.0081	-0.368	7.3961	-1.3142	8.5564	0.3212	0.0436	0.1924	0.424	-0.3852	-0.5018	-0.0759	0.7272	-0.0077	0.7342	-0.015	0.0766	0.5862	0.1205	0.5654	59.9047	4.2014	15.2779
10	3.7506	1.572	2.9001	6.0862	-1.0289	4.1684	-0.5833	1.1588	-0.5974	0.118	0.2434	-0.1523	-0.2752	0.9119	0.4303	0.787	-0.0717	0.0724	1.7251	-0.3258	0.8517	23.0115	-0.1275	29.062

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain A	A	1 - 120
2	X-RAY DIFFRACTION	2	chain B	B	2 - 119
3	X-RAY DIFFRACTION	3	chain C	C	2 - 119
4	X-RAY DIFFRACTION	4	chain D	D	3 - 119
5	X-RAY DIFFRACTION	5	chain E	E	2 - 119
6	X-RAY DIFFRACTION	6	chain F	F	2 - 119
7	X-RAY DIFFRACTION	7	chain G	G	3 - 119
8	X-RAY DIFFRACTION	8	chain H	H	3 - 119
9	X-RAY DIFFRACTION	9	chain I	I	2 - 118
10	X-RAY DIFFRACTION	10	chain J	J	10 - 119

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