PDB-6tnp: Crystal structure of the ScFv-5E5 in complex with a Tn glycopeptide

ID or keywords:

Entry

Database: PDB / ID: 6tnp

Title

Crystal structure of the ScFv-5E5 in complex with a Tn glycopeptide

Components

Heavy chain of our ScFv-5E5
Light chain of our ScFv-5E5

Keywords

IMMUNE SYSTEM /

Antibody /

ScFv / 5E5 / anti-Tn antibody /

MUC1 /

cancer

Function / homology

Chem-NO8

Function and homology information

Biological species

Mus musculus (house mouse)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3 Å

Authors

Macias-Leon, J. / Corzana, F. / Hurtado-Guerrero, R.

Citation

Journal: Chem.Commun.(Camb.) / Year: 2020
Title: Structural characterization of an unprecedented lectin-like antitumoral anti-MUC1 antibody.
Authors: Macias-Leon, J. / Bermejo, I.A. / Asin, A. / Garcia-Garcia, A. / Companon, I. / Jimenez-Moreno, E. / Coelho, H. / Mangini, V. / Albuquerque, I.S. / Marcelo, F. / Asensio, J.L. / Bernardes, G. ...

History

Deposition	Dec 9, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 18, 2020	Provider: repository / Type: Initial release
Revision 1.1	Dec 2, 2020	Group: Database references / Category: citation / citation_author Item: _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed ..._citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2	Dec 16, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3	Jan 24, 2024	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	6tnp.cif.gz	542.7 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/tn/6tnp ftp://data.pdbj.org/pub/pdb/validation_reports/tn/6tnp	HTTPS FTP

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Related structure data

Related structure data	5yd5S S: Starting model for refinement
Similar structure data	3juy-3 5tbd-4 1j05-2 4f9l-2 1cfv-d 43c9-4 6ehx-d 3esv-2 1dsf-d 1wt5-3 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

5yd5S

S: Starting model for refinement

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) #234 - Jun 2019 MDM2 and Cancer similarity (1)

Deposited unit

A: Light chain of our ScFv-5E5

B: Heavy chain of our ScFv-5E5

C: Light chain of our ScFv-5E5

D: Heavy chain of our ScFv-5E5

E: Light chain of our ScFv-5E5

F: Heavy chain of our ScFv-5E5

G: Light chain of our ScFv-5E5

H: Heavy chain of our ScFv-5E5

I: Heavy chain of our ScFv-5E5

J: Light chain of our ScFv-5E5

K: Heavy chain of our ScFv-5E5

L: Light chain of our ScFv-5E5

hetero molecules

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

1

A: Light chain of our ScFv-5E5

B: Heavy chain of our ScFv-5E5

hetero molecules

defined by author&software
Evidence: gel filtration, It is a monomer under gel filtration.
26.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Light chain of our ScFv-5E5

D: Heavy chain of our ScFv-5E5

hetero molecules

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

3

E: Light chain of our ScFv-5E5

F: Heavy chain of our ScFv-5E5

hetero molecules

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

4

G: Light chain of our ScFv-5E5

I: Heavy chain of our ScFv-5E5

hetero molecules

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

5

H: Heavy chain of our ScFv-5E5

L: Light chain of our ScFv-5E5

hetero molecules

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

6

J: Light chain of our ScFv-5E5

K: Heavy chain of our ScFv-5E5

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

Unit cell

Length a, b, c (Å)	86.573, 113.195, 151.201
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Refine code: 0

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	LEU	LEU	LYS	LYS	A	A	2 - 113	2 - 113
2	1	LEU	LEU	LYS	LYS	C	C	2 - 113	2 - 113
1	2	LEU	LEU	LYS	LYS	A	A	2 - 113	2 - 113
2	2	LEU	LEU	LYS	LYS	E	E	2 - 113	2 - 113
1	3	LEU	LEU	LYS	LYS	A	A	2 - 113	2 - 113
2	3	LEU	LEU	LYS	LYS	G	G	2 - 113	2 - 113
1	4	LEU	LEU	LYS	LYS	A	A	2 - 113	2 - 113
2	4	LEU	LEU	LYS	LYS	J	J	2 - 113	2 - 113
1	5	LEU	LEU	LYS	LYS	A	A	2 - 113	2 - 113
2	5	LEU	LEU	LYS	LYS	L	L	2 - 113	2 - 113
1	6	GLN	GLN	SER	SER	B	B	1 - 115	1 - 115
2	6	GLN	GLN	SER	SER	D	D	1 - 115	1 - 115
1	7	GLN	GLN	SER	SER	B	B	1 - 115	1 - 115
2	7	GLN	GLN	SER	SER	F	F	1 - 115	1 - 115
1	8	GLN	GLN	SER	SER	B	B	1 - 115	1 - 115
2	8	GLN	GLN	SER	SER	H	H	1 - 115	1 - 115
1	9	GLN	GLN	SER	SER	B	B	1 - 115	1 - 115
2	9	GLN	GLN	SER	SER	I	I	1 - 115	1 - 115
1	10	GLN	GLN	SER	SER	B	B	1 - 115	1 - 115
2	10	GLN	GLN	SER	SER	K	K	1 - 115	1 - 115
1	11	LEU	LEU	LYS	LYS	C	C	2 - 113	2 - 113
2	11	LEU	LEU	LYS	LYS	E	E	2 - 113	2 - 113
1	12	LEU	LEU	LYS	LYS	C	C	2 - 113	2 - 113
2	12	LEU	LEU	LYS	LYS	G	G	2 - 113	2 - 113
1	13	LEU	LEU	LYS	LYS	C	C	2 - 113	2 - 113
2	13	LEU	LEU	LYS	LYS	J	J	2 - 113	2 - 113
1	14	LEU	LEU	LYS	LYS	C	C	2 - 113	2 - 113
2	14	LEU	LEU	LYS	LYS	L	L	2 - 113	2 - 113
1	15	GLN	GLN	SER	SER	D	D	1 - 115	1 - 115
2	15	GLN	GLN	SER	SER	F	F	1 - 115	1 - 115
1	16	GLN	GLN	SER	SER	D	D	1 - 115	1 - 115
2	16	GLN	GLN	SER	SER	H	H	1 - 115	1 - 115
1	17	GLN	GLN	SER	SER	D	D	1 - 115	1 - 115
2	17	GLN	GLN	SER	SER	I	I	1 - 115	1 - 115
1	18	GLN	GLN	SER	SER	D	D	1 - 115	1 - 115
2	18	GLN	GLN	SER	SER	K	K	1 - 115	1 - 115
1	19	LEU	LEU	LYS	LYS	E	E	2 - 113	2 - 113
2	19	LEU	LEU	LYS	LYS	G	G	2 - 113	2 - 113
1	20	LEU	LEU	LYS	LYS	E	E	2 - 113	2 - 113
2	20	LEU	LEU	LYS	LYS	J	J	2 - 113	2 - 113
1	21	LEU	LEU	LYS	LYS	E	E	2 - 113	2 - 113
2	21	LEU	LEU	LYS	LYS	L	L	2 - 113	2 - 113
1	22	GLN	GLN	SER	SER	F	F	1 - 115	1 - 115
2	22	GLN	GLN	SER	SER	H	H	1 - 115	1 - 115
1	23	GLN	GLN	SER	SER	F	F	1 - 115	1 - 115
2	23	GLN	GLN	SER	SER	I	I	1 - 115	1 - 115
1	24	GLN	GLN	SER	SER	F	F	1 - 115	1 - 115
2	24	GLN	GLN	SER	SER	K	K	1 - 115	1 - 115
1	25	LEU	LEU	LYS	LYS	G	G	2 - 113	2 - 113
2	25	LEU	LEU	LYS	LYS	J	J	2 - 113	2 - 113
1	26	LEU	LEU	LYS	LYS	G	G	2 - 113	2 - 113
2	26	LEU	LEU	LYS	LYS	L	L	2 - 113	2 - 113
1	27	GLN	GLN	SER	SER	H	H	1 - 115	1 - 115
2	27	GLN	GLN	SER	SER	I	I	1 - 115	1 - 115
1	28	GLN	GLN	SER	SER	H	H	1 - 115	1 - 115
2	28	GLN	GLN	SER	SER	K	K	1 - 115	1 - 115
1	29	GLN	GLN	SER	SER	I	I	1 - 115	1 - 115
2	29	GLN	GLN	SER	SER	K	K	1 - 115	1 - 115
1	30	LEU	LEU	LYS	LYS	J	J	2 - 113	2 - 113
2	30	LEU	LEU	LYS	LYS	L	L	2 - 113	2 - 113

NCS ensembles :

#1: Antibody	Light chain of our ScFv-5E5 Mass: 12409.874 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli (E. coli)
#2: Antibody	Heavy chain of our ScFv-5E5 Mass: 12945.344 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli (E. coli)
#3: Chemical	ChemComp-NO8 / (2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide Mass: 801.842 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃₃H₅₅N₉O₁₄ / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 9 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	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: 2.49 Å³/Da / Density % sol: 50.65 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / Details: Ammonium chloride HEPES Glycerol ethoxylate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9762 Å
Detector	Type: DECTRIS PILATUS3 X 1M / Detector: PIXEL / Date: Jul 28, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9762 Å / Relative weight: 1
Reflection	Resolution: 3→20 Å / Num. obs: 30356 / % possible obs: 99.7 % / Redundancy: 6.8 % / CC_1/2: 0.993 / R_pim(I) all: 0.072 / Net I/σ(I): 7.7
Reflection shell	Resolution: 3→3.16 Å / R_merge(I) obs: 0.62 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 4370 / CC_1/2: 0.503 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0258	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5YD5

5yd5

Resolution: 3→19.9 Å / Cor.coef. F_o:F_c: 0.947 / Cor.coef. F_o:F_c free: 0.916 / SU B: 50.594 / SU ML: 0.394 / Cross valid method: THROUGHOUT / ESU R Free: 0.463 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25097	1243	4.1 %	RANDOM
R_work	0.20281	-	-	-
obs	0.20479	29041	99.48 %	-

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 mean: 92.163 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-4.62 Å²	0 Å²	0 Å²
2-	-	7.86 Å²	0 Å²
3-	-	-	-3.25 Å²

Refinement step

Cycle: 1 / Resolution: 3→19.9 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10450	0	198	9	10657

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.013	10906
X-RAY DIFFRACTION	r_bond_other_d	0.003	0.018	9688
X-RAY DIFFRACTION	r_angle_refined_deg	1.791	1.669	14803
X-RAY DIFFRACTION	r_angle_other_deg	1.338	1.61	22683
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	8.516	5	1326
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.52	24.619	459
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	21.32	15	1798
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	25.319	15	18
X-RAY DIFFRACTION	r_chiral_restr	0.077	0.2	1472
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	11930
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	2178
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	3.585	5.642	5355
X-RAY DIFFRACTION	r_mcbond_other	3.584	5.642	5354
X-RAY DIFFRACTION	r_mcangle_it	5.816	8.454	6664
X-RAY DIFFRACTION	r_mcangle_other	5.816	8.454	6665
X-RAY DIFFRACTION	r_scbond_it	3.582	5.932	5551
X-RAY DIFFRACTION	r_scbond_other	3.582	5.933	5552
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	5.871	8.757	8140
X-RAY DIFFRACTION	r_long_range_B_refined	8.864	62.55	11153
X-RAY DIFFRACTION	r_long_range_B_other	8.864	62.556	11154
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	3393	0.04
1	2	C	3393	0.04
2	1	A	3383	0.05
2	2	E	3383	0.05
3	1	A	3307	0.11
3	2	G	3307	0.11
4	1	A	3380	0.06
4	2	J	3380	0.06
5	1	A	3346	0.07
5	2	L	3346	0.07
6	1	B	3452	0.1
6	2	D	3452	0.1
7	1	B	3495	0.09
7	2	F	3495	0.09
8	1	B	3456	0.11
8	2	H	3456	0.11
9	1	B	3321	0.09
9	2	I	3321	0.09
10	1	B	2991	0.07
10	2	K	2991	0.07
11	1	C	3407	0.04
11	2	E	3407	0.04
12	1	C	3303	0.11
12	2	G	3303	0.11
13	1	C	3402	0.06
13	2	J	3402	0.06
14	1	C	3361	0.07
14	2	L	3361	0.07
15	1	D	3462	0.1
15	2	F	3462	0.1
16	1	D	3485	0.1
16	2	H	3485	0.1
17	1	D	3241	0.1
17	2	I	3241	0.1
18	1	D	2949	0.09
18	2	K	2949	0.09
19	1	E	3295	0.1
19	2	G	3295	0.1
20	1	E	3405	0.05
20	2	J	3405	0.05
21	1	E	3372	0.07
21	2	L	3372	0.07
22	1	F	3470	0.1
22	2	H	3470	0.1
23	1	F	3306	0.09
23	2	I	3306	0.09
24	1	F	2956	0.08
24	2	K	2956	0.08
25	1	G	3318	0.1
25	2	J	3318	0.1
26	1	G	3295	0.1
26	2	L	3295	0.1
27	1	H	3255	0.1
27	2	I	3255	0.1
28	1	H	2938	0.09
28	2	K	2938	0.09
29	1	I	2968	0.08
29	2	K	2968	0.08
30	1	J	3359	0.08
30	2	L	3359	0.08

LS refinement shell

Resolution: 3→3.078 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.362	87	-
R_work	0.325	2118	-
obs	-	-	99.91 %

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	1.5787	0.1497	0.9175	0.6078	0.8937	2.0656	-0.0431	-0.0754	0.0211	-0.0419	0.1327	-0.1866	0.0924	-0.2201	-0.0896	0.4746	-0.0195	0.0208	0.455	-0.0377	0.4183	13.8814	-15.3655	20.586
2	2.8056	0.272	0.048	0.065	-0.0956	2.1115	-0.2055	-0.2069	0.163	-0.1101	-0.0286	-0.0296	0.1401	-0.4993	0.2341	0.2558	-0.001	0.018	0.8124	-0.0028	0.3008	-7.0307	-12.5327	26.3133
3	2.7049	-0.6708	-0.2738	0.3087	-0.2593	0.8649	-0.0667	-0.0712	0.1344	-0.0748	0.1216	-0.029	0.1711	-0.066	-0.0549	0.4177	0.0317	-0.0071	0.4809	-0.1435	0.4642	37.068	-18.0288	28.4858
4	1.1596	-1.0354	0.004	1.4283	-0.2599	2.3933	0.0065	-0.4328	0.0147	-0.186	-0.0178	0.2853	-0.2707	0.7896	0.0114	0.2841	-0.0776	0.0074	0.7315	-0.2757	0.3849	52.988	-9.2935	40.493
5	1.0023	0.6099	0.8091	0.4374	0.789	4.3028	-0.154	0.223	-0.1748	-0.0259	0.1293	0.0052	-0.119	0.5584	0.0247	0.3813	0.0288	-0.0226	0.4897	-0.0059	0.5134	44.3846	-10.5234	-18.3024
6	1.5982	0.2858	0.2403	0.8238	-0.3639	3.6331	0.0212	-0.2445	0.2345	0.1593	-0.0947	0.0541	-0.2779	0.3877	0.0735	0.4501	-0.1489	-0.1834	0.4125	-0.0535	0.4111	42.8912	5.2301	-2.9831
7	0.5943	-0.578	-0.5949	1.893	-0.4216	2.3047	-0.1681	0.2925	0.3347	-0.1159	0.6263	-0.4556	0.5511	-0.9069	-0.4583	0.5269	-0.4097	-0.011	0.819	0.0245	0.2786	53.0728	34.7071	13.0156
8	0.5416	0.4648	-0.3358	1.8257	-0.1406	3.2275	-0.0134	0.2955	-0.0582	0.2974	0.0509	-0.2666	0.1002	-0.3145	-0.0375	0.4652	-0.0358	-0.0829	0.379	-0.0675	0.412	15.934	-23.9773	-13.7689
9	2.213	2.4217	0.0051	3.3489	-1.3812	3.0946	-0.1869	0.0539	-0.1205	-0.5272	0.1114	-0.3124	1.0162	-0.0302	0.0755	0.8175	-0.042	0.0317	0.1946	-0.1448	0.4749	62.7484	19.6874	25.8644
10	1.5214	1.6662	-0.8824	2.4308	-0.0515	3.0463	0.1557	-0.2496	-0.1241	-0.4194	-0.5876	-0.1356	-0.7746	-0.7904	0.4319	0.813	0.3719	-0.0156	0.5028	-0.1432	0.2378	5.1061	16.1922	31.9799
11	4.6673	-0.9256	0.3672	0.4483	-0.1582	3.176	0.4676	-0.1268	-0.0089	-0.4291	0.2155	-0.3049	-0.9342	-0.161	-0.6831	1.0215	-0.2251	0.6352	0.1365	-0.1905	0.5575	23.2678	13.3924	18.5561
12	1.5515	0.0851	0.6517	1.9876	-1.0058	0.9017	-0.1747	-0.0465	0.2458	0.1829	0.0818	-0.1494	-0.058	-0.1823	0.0929	0.5477	0.0936	-0.0936	0.5061	-0.0568	0.3703	12.3749	-3.2677	-6.6983

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 113
2	X-RAY DIFFRACTION	2	B	1 - 201
3	X-RAY DIFFRACTION	3	C	2 - 113
4	X-RAY DIFFRACTION	4	D	1 - 201
5	X-RAY DIFFRACTION	5	E	2 - 113
6	X-RAY DIFFRACTION	6	F	1 - 201
7	X-RAY DIFFRACTION	7	G	2 - 113
8	X-RAY DIFFRACTION	8	H	1 - 201
9	X-RAY DIFFRACTION	9	I	1 - 201
10	X-RAY DIFFRACTION	10	J	2 - 113
11	X-RAY DIFFRACTION	11	K	1 - 115
12	X-RAY DIFFRACTION	12	L	2 - 113

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