PDB-6qn8: Structure of bovine anti-RSV Fab B13

Basic information

• Entry: Database: PDB / ID: 6qn8
• Title: Structure of bovine anti-RSV Fab B13

Components

• Heavy chain of bovine anti-RSV B13 Fab
• Light chain of bovine anti-RSV Fab B13

• Keywords: IMMUNE SYSTEM / cattle antibodies / bovine respiratory syncytial virus / anti-RSV B4 / anti-RSV B13 / hybrid Fab
• Function / homology: Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
• Biological species: Bos taurus (domestic cattle)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.12 Å
• Authors: Ren, J. / Nettleship, J.E. / Harris, G. / Mwangi, W. / Rhaman, N. / Grant, C. / Kotecha, A. / Fry, E. / Charleston, B. / Stuart, D.I. / Hammond, J. / Owens, R.J.

Funding support

United Kingdom, 1items

Organization	Grant number	Country
Wellcome Trust	101122/Z/13/Z	United Kingdom

• Citation: Journal: Mol.Immunol. / Year: 2019; Title: The role of the light chain in the structure and binding activity of two cattle antibodies that neutralize bovine respiratory syncytial virus.; Authors: Ren, J. / Nettleship, J.E. / Harris, G. / Mwangi, W. / Rhaman, N. / Grant, C. / Kotecha, A. / Fry, E. / Charleston, B. / Stuart, D.I. / Hammond, J. / Owens, R.J.

History

Deposition	Feb 10, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 29, 2019	Provider: repository / Type: Initial release
Revision 1.1	Aug 21, 2019	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.2	Oct 23, 2024	Group: Data collection / Database references / Refinement description / Structure summary Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_ncs_dom_lim Item: _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

Assembly

Deposited unit

H: Heavy chain of bovine anti-RSV B13 Fab

L: Light chain of bovine anti-RSV Fab B13

A: Heavy chain of bovine anti-RSV B13 Fab

B: Light chain of bovine anti-RSV Fab B13

C: Heavy chain of bovine anti-RSV B13 Fab

D: Light chain of bovine anti-RSV Fab B13

E: Heavy chain of bovine anti-RSV B13 Fab

F: Light chain of bovine anti-RSV Fab B13

G: Heavy chain of bovine anti-RSV B13 Fab

I: Light chain of bovine anti-RSV Fab B13

J: Heavy chain of bovine anti-RSV B13 Fab

K: Light chain of bovine anti-RSV Fab B13

hetero molecules

Summary:

• 291 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	290,909	14
Polymers	290,838	12
Non-polymers	71	2
Water	25,257	1402

1

H: Heavy chain of bovine anti-RSV B13 Fab

L: Light chain of bovine anti-RSV Fab B13

Summary:

• defined by author&software
• Evidence: homology
• 48.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,473	2
Polymers	48,473	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	3790 Å2
ΔGint	-31 kcal/mol
Surface area	20540 Å2
Method	PISA

2

A: Heavy chain of bovine anti-RSV B13 Fab

B: Light chain of bovine anti-RSV Fab B13

hetero molecules

Summary:

• defined by author&software
• 48.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,508	3
Polymers	48,473	2
Non-polymers	35	1
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	3710 Å2
ΔGint	-34 kcal/mol
Surface area	21530 Å2
Method	PISA

3

C: Heavy chain of bovine anti-RSV B13 Fab

D: Light chain of bovine anti-RSV Fab B13

Summary:

• defined by author&software
• 48.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,473	2
Polymers	48,473	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	4150 Å2
ΔGint	-40 kcal/mol
Surface area	20020 Å2
Method	PISA

4

E: Heavy chain of bovine anti-RSV B13 Fab

F: Light chain of bovine anti-RSV Fab B13

Summary:

• defined by author&software
• 48.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,473	2
Polymers	48,473	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	3750 Å2
ΔGint	-32 kcal/mol
Surface area	20140 Å2
Method	PISA

5

G: Heavy chain of bovine anti-RSV B13 Fab

I: Light chain of bovine anti-RSV Fab B13

Summary:

• defined by author&software
• 48.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,473	2
Polymers	48,473	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	3860 Å2
ΔGint	-32 kcal/mol
Surface area	20120 Å2
Method	PISA

6

J: Heavy chain of bovine anti-RSV B13 Fab

K: Light chain of bovine anti-RSV Fab B13

hetero molecules

Summary:

• defined by author&software
• 48.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	48,508	3
Polymers	48,473	2
Non-polymers	35	1
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	4030 Å2
ΔGint	-41 kcal/mol
Surface area	20200 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	87.908, 132.457, 118.183
Angle α, β, γ (deg.)	90.00, 102.93, 90.00
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

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

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	GLN	GLN	ARG	ARG	H	A	1 - 234	1 - 234
2	1	GLN	GLN	ARG	ARG	A	C	1 - 234	1 - 234
1	2	GLN	GLN	CYS	CYS	H	A	1 - 235	1 - 235
2	2	GLN	GLN	CYS	CYS	C	E	1 - 235	1 - 235
1	3	VAL	VAL	ARG	ARG	H	A	2 - 234	2 - 234
2	3	VAL	VAL	ARG	ARG	E	G	2 - 234	2 - 234
1	4	GLN	GLN	ARG	ARG	H	A	3 - 234	3 - 234
2	4	GLN	GLN	ARG	ARG	G	I	3 - 234	3 - 234
1	5	GLN	GLN	CYS	CYS	H	A	1 - 235	1 - 235
2	5	GLN	GLN	CYS	CYS	J	K	1 - 235	1 - 235
1	6	VAL	VAL	CYS	CYS	L	B	3 - 215	3 - 215
2	6	VAL	VAL	CYS	CYS	B	D	3 - 215	3 - 215
1	7	VAL	VAL	CYS	CYS	L	B	3 - 215	3 - 215
2	7	VAL	VAL	CYS	CYS	D	F	3 - 215	3 - 215
1	8	VAL	VAL	CYS	CYS	L	B	3 - 215	3 - 215
2	8	VAL	VAL	CYS	CYS	F	H	3 - 215	3 - 215
1	9	VAL	VAL	CYS	CYS	L	B	3 - 215	3 - 215
2	9	VAL	VAL	CYS	CYS	I	J	3 - 215	3 - 215
1	10	VAL	VAL	CYS	CYS	L	B	3 - 215	3 - 215
2	10	VAL	VAL	CYS	CYS	K	L	3 - 215	3 - 215
1	11	GLN	GLN	ARG	ARG	A	C	1 - 234	1 - 234
2	11	GLN	GLN	ARG	ARG	C	E	1 - 234	1 - 234
1	12	VAL	VAL	ARG	ARG	A	C	2 - 234	2 - 234
2	12	VAL	VAL	ARG	ARG	E	G	2 - 234	2 - 234
1	13	GLN	GLN	ARG	ARG	A	C	3 - 234	3 - 234
2	13	GLN	GLN	ARG	ARG	G	I	3 - 234	3 - 234
1	14	GLN	GLN	ARG	ARG	A	C	1 - 234	1 - 234
2	14	GLN	GLN	ARG	ARG	J	K	1 - 234	1 - 234
1	15	VAL	VAL	CYS	CYS	B	D	3 - 215	3 - 215
2	15	VAL	VAL	CYS	CYS	D	F	3 - 215	3 - 215
1	16	VAL	VAL	CYS	CYS	B	D	3 - 215	3 - 215
2	16	VAL	VAL	CYS	CYS	F	H	3 - 215	3 - 215
1	17	VAL	VAL	CYS	CYS	B	D	3 - 215	3 - 215
2	17	VAL	VAL	CYS	CYS	I	J	3 - 215	3 - 215
1	18	VAL	VAL	CYS	CYS	B	D	3 - 215	3 - 215
2	18	VAL	VAL	CYS	CYS	K	L	3 - 215	3 - 215
1	19	VAL	VAL	CYS	CYS	C	E	2 - 235	2 - 235
2	19	VAL	VAL	CYS	CYS	E	G	2 - 235	2 - 235
1	20	GLN	GLN	ARG	ARG	C	E	3 - 234	3 - 234
2	20	GLN	GLN	ARG	ARG	G	I	3 - 234	3 - 234
1	21	GLN	GLN	CYS	CYS	C	E	1 - 235	1 - 235
2	21	GLN	GLN	CYS	CYS	J	K	1 - 235	1 - 235
1	22	VAL	VAL	CYS	CYS	D	F	3 - 215	3 - 215
2	22	VAL	VAL	CYS	CYS	F	H	3 - 215	3 - 215
1	23	VAL	VAL	CYS	CYS	D	F	3 - 215	3 - 215
2	23	VAL	VAL	CYS	CYS	I	J	3 - 215	3 - 215
1	24	VAL	VAL	CYS	CYS	D	F	3 - 215	3 - 215
2	24	VAL	VAL	CYS	CYS	K	L	3 - 215	3 - 215
1	25	GLN	GLN	CYS	CYS	E	G	3 - 235	3 - 235
2	25	GLN	GLN	CYS	CYS	G	I	3 - 235	3 - 235
1	26	VAL	VAL	ARG	ARG	E	G	2 - 234	2 - 234
2	26	VAL	VAL	ARG	ARG	J	K	2 - 234	2 - 234
1	27	VAL	VAL	CYS	CYS	F	H	3 - 215	3 - 215
2	27	VAL	VAL	CYS	CYS	I	J	3 - 215	3 - 215
1	28	VAL	VAL	CYS	CYS	F	H	3 - 215	3 - 215
2	28	VAL	VAL	CYS	CYS	K	L	3 - 215	3 - 215
1	29	GLN	GLN	ARG	ARG	G	I	3 - 234	3 - 234
2	29	GLN	GLN	ARG	ARG	J	K	3 - 234	3 - 234
1	30	VAL	VAL	CYS	CYS	I	J	3 - 215	3 - 215
2	30	VAL	VAL	CYS	CYS	K	L	3 - 215	3 - 215

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30

Components

#1: Antibody

H A C E G J
Heavy chain of bovine anti-RSV B13 Fab

Details:

Mass: 25837.941 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bos taurus (domestic cattle) / Cell line (production host): Expi293 / Production host: Homo sapiens (human)

#2: Antibody

L B D F I K
Light chain of bovine anti-RSV Fab B13

Details:

Mass: 22635.068 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bos taurus (domestic cattle) / Production host: Homo sapiens (human)

#3: Chemical

B-301 J-301 ChemComp-CL / CHLORIDE ION

Details:

Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 1402 / Source method: isolated from a natural source / Formula: H₂O

• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.31 ų/Da / Density % sol: 46.66 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop; Details: 20.0% w/v Polyethylene glycol 3350 0.2 M Ammonium Nitrate

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9282 Å
• Detector: Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Feb 27, 2017
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9282 Å / Relative weight: 1
• Reflection: Resolution: 2.12→115.8 Å / Num. obs: 148202 / % possible obs: 99.2 % / Redundancy: 6.8 % / CC_1/2: 0.99 / R_merge(I) obs: 0.128 / Net I/σ(I): 19.4
• Reflection shell: Resolution: 2.12→2.16 Å / Redundancy: 6 % / Num. unique obs: 7273 / CC_1/2: 0.58 / % possible all: 97.6

Processing

Software

Name	Version	Classification
REFMAC	5.8.0238	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Resolution: 2.12→87.07 Å / Cor.coef. F_o:F_c: 0.933 / Cor.coef. F_o:F_c free: 0.917 / SU B: 16.421 / SU ML: 0.205 / Cross valid method: THROUGHOUT / ESU R: 0.309 / ESU R Free: 0.223 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.267	7327	5 %	RANDOM
Rwork	0.23529	-	-	-
obs	0.23687	140486	98.98 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 38.229 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.28 Å2	0 Å2	0.65 Å2
2-	-	-0.98 Å2	0 Å2
3-	-	-	0.87 Å2

Refinement step

Cycle: 1 / Resolution: 2.12→87.07 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19542	0	2	1402	20946

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.013	19996
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	17978
X-RAY DIFFRACTION	r_angle_refined_deg	1.449	1.644	27297
X-RAY DIFFRACTION	r_angle_other_deg	1.299	1.568	42071
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.376	5	2619
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.665	23.575	716
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.553	15	3142
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.35	15	54
X-RAY DIFFRACTION	r_chiral_restr	0.063	0.2	2769
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	22159
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	3779
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	1.828	1.895	10548
X-RAY DIFFRACTION	r_mcbond_other	1.828	1.894	10547
X-RAY DIFFRACTION	r_mcangle_it	3.263	2.817	13143
X-RAY DIFFRACTION	r_mcangle_other	3.263	2.817	13144
X-RAY DIFFRACTION	r_scbond_it	1.544	1.98	9448
X-RAY DIFFRACTION	r_scbond_other	1.544	1.98	9448
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.686	2.887	14155
X-RAY DIFFRACTION	r_long_range_B_refined	7.752	22.779	20339
X-RAY DIFFRACTION	r_long_range_B_other	7.624	22.233	20043
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	H	6049	0.11
1	2	A	6049	0.11
2	1	H	6070	0.12
2	2	C	6070	0.12
3	1	H	6048	0.12
3	2	E	6048	0.12
4	1	H	5985	0.12
4	2	G	5985	0.12
5	1	H	6065	0.12
5	2	J	6065	0.12
6	1	L	5884	0.11
6	2	B	5884	0.11
7	1	L	5719	0.12
7	2	D	5719	0.12
8	1	L	5889	0.1
8	2	F	5889	0.1
9	1	L	5799	0.12
9	2	I	5799	0.12
10	1	L	5891	0.1
10	2	K	5891	0.1
11	1	A	6059	0.12
11	2	C	6059	0.12
12	1	A	6124	0.1
12	2	E	6124	0.1
13	1	A	5994	0.11
13	2	G	5994	0.11
14	1	A	6207	0.09
14	2	J	6207	0.09
15	1	B	5768	0.12
15	2	D	5768	0.12
16	1	B	5900	0.1
16	2	F	5900	0.1
17	1	B	5857	0.11
17	2	I	5857	0.11
18	1	B	5957	0.09
18	2	K	5957	0.09
19	1	C	6033	0.12
19	2	E	6033	0.12
20	1	C	5952	0.12
20	2	G	5952	0.12
21	1	C	6170	0.1
21	2	J	6170	0.1
22	1	D	5827	0.11
22	2	F	5827	0.11
23	1	D	5773	0.13
23	2	I	5773	0.13
24	1	D	5806	0.11
24	2	K	5806	0.11
25	1	E	6021	0.12
25	2	G	6021	0.12
26	1	E	6171	0.1
26	2	J	6171	0.1
27	1	F	5889	0.11
27	2	I	5889	0.11
28	1	F	5954	0.09
28	2	K	5954	0.09
29	1	G	6036	0.11
29	2	J	6036	0.11
30	1	I	5872	0.11
30	2	K	5872	0.11

LS refinement shell

Resolution: 2.119→2.174 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.382	553	-
Rwork	0.373	10243	-
obs	-	-	97.66 %

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	1.8656	0.4108	0.181	0.1133	-0.0906	1.1324	-0.2451	-0.2058	0.0126	-0.0938	-0.0788	-0.022	0.1019	0.0524	0.3239	0.1998	0.0379	0.0365	0.235	0.0087	0.2668	-24.6682	36.5286	-27.4118
2	0.6567	-0.062	-0.1439	0.1751	0.2024	0.2482	-0.0919	-0.1642	-0.0858	0.0196	0.0179	0.0899	0.0485	0.0425	0.074	0.1966	0.0187	0.0024	0.2435	0.0042	0.2825	-22.639	35.74	-28.8642
3	0.3089	-0.0256	-0.5069	1.5891	-0.5225	1.0506	0.0182	-0.0553	-0.1339	0.0902	-0.2931	0.0696	-0.0679	0.1815	0.2749	0.1147	-0.0252	-0.0514	0.1922	-0.0017	0.3847	-22.1299	13.4214	-45.423
4	1.1927	-0.0726	0.2771	0.8137	0.5228	0.4254	-0.1812	0.098	0.3066	-0.1661	0.142	-0.0761	-0.1495	0.1316	0.0392	0.205	0.0133	0.0025	0.2279	0.0116	0.2363	-3.2046	49.4462	-35.4387
5	1.374	0.4487	-0.0262	0.3787	0.2749	0.3789	-0.2034	-0.0479	-0.0401	-0.0596	0.1042	0.0145	0.0135	0.07	0.0991	0.1742	0.0302	0.0018	0.2776	0.0011	0.2624	-5.0882	42.7725	-30.7365
6	0.3793	0.3201	0.3346	0.5127	0.7881	1.613	-0.0309	0.0719	-0.0893	-0.0437	0.1429	0.0333	0.0131	0.2254	-0.112	0.094	-0.0045	-0.0614	0.1899	-0.0033	0.3376	-12.7516	21.5782	-54.2719
7	1.41	0.6095	0.0856	0.8183	0.7199	0.8616	0.1322	-0.0185	0.0417	-0.0241	-0.0837	0.0252	-0.0924	-0.0592	-0.0484	0.1245	0.0048	-0.0751	0.2058	-0.0126	0.3366	-15.7283	24.3931	-57.8017
8	2.0994	0.4118	-1.1212	1.3644	0.23	0.7607	-0.0532	0.1896	-0.1091	-0.1429	-0.0129	0.002	-0.0412	-0.1182	0.066	0.1365	-0.0101	-0.1068	0.2025	-0.0191	0.3475	-19.2122	17.3683	-65.4117
9	0.7931	0.4533	0.0199	0.4842	0.2955	0.5366	-0.1018	-0.0352	-0.0252	0.0252	-0.0341	0.1519	-0.0041	0.0489	0.1359	0.221	0.0491	0.0503	0.2889	0.0127	0.2085	-46.8409	41.3465	-64.6913
10	0.1891	0.0332	-0.2653	0.2893	-0.3921	0.8037	-0.0329	-0.0738	-0.0684	0.0267	-0.0888	-0.0315	-0.0159	0.135	0.1218	0.2253	0.0515	-0.0081	0.3246	0.0139	0.1664	-31.8167	43.7323	-60.233
11	0.8703	-0.2239	-0.0114	1.8383	-0.3921	0.091	0.0309	-0.0625	-0.0423	-0.0814	-0.0183	0.0135	-0.0034	0.0225	-0.0125	0.2113	-0.0138	0.0003	0.2684	0.0018	0.193	-44.791	17.5266	-83.2706
12	0.1474	0.2286	-0.2209	1.2903	0.163	0.6385	0.0499	-0.072	-0.0432	-0.0563	-0.189	-0.0161	-0.0583	0.0639	0.1391	0.2199	0.0161	0.011	0.2397	0.0272	0.2397	-43.2287	4.805	-83.8011
13	0.5126	0.1995	-0.397	0.0951	-0.1471	0.324	-0.0119	0.0097	-0.0112	0.034	-0.0235	-0.0251	0.0299	0.0031	0.0354	0.2115	0.0538	0.0206	0.284	0.0355	0.216	-23.1073	44.5126	-72.5978
14	0.2721	0.0544	-0.2641	0.0418	-0.0041	0.7134	0.0578	-0.0224	-0.0695	-0.0526	0.0031	-0.0632	-0.1314	-0.0968	-0.061	0.1959	0.0509	0.0217	0.2721	0.0306	0.2312	-34.4263	30.2765	-84.8075
15	0.5934	0.1704	0.4427	0.7354	-0.1252	0.7493	0.0068	-0.0254	0.1602	-0.1	-0.0341	-0.1088	0.0652	-0.1198	0.0272	0.1775	0.0051	-0.0146	0.2489	0.0415	0.2524	-36.7281	23.1499	-94.8139
16	1.1607	1.3757	-0.1342	1.8024	-0.3394	0.4692	-0.0161	-0.0077	0.0553	-0.1585	-0.0529	-0.0676	0.1079	-0.1012	0.069	0.2522	0.0049	0.0231	0.2674	0.0481	0.2094	-40.4048	15.5267	-101.7433
17	0.9683	0.1625	1.9959	0.3408	0.2866	4.3432	-0.135	-0.1086	0.0931	0.1009	-0.1853	0.299	-0.1222	0.0356	0.3203	0.1712	0.1169	0.2249	0.3407	0.0405	0.4142	-66.3908	35.3983	-102.1536
18	3.3158	-0.522	-4.1334	2.511	1.3872	5.3851	-0.0521	-0.0334	0.0489	-0.0017	-0.0588	0.4204	0.0375	0.0077	0.1109	0.1661	0.1284	-0.0601	0.2134	0.02	0.2957	-62.0324	43.0303	-110.1991
19	3.0886	-1.3696	1.8863	2.1156	-0.004	1.7846	-0.5045	-0.3469	0.1762	0.272	-0.1548	0.8889	-0.2323	-0.3512	0.6593	0.1472	0.1518	0.069	0.2853	-0.1028	0.6962	-70.0825	43.7948	-101.8702
20	2.2418	-0.5192	0.5172	0.188	-0.1415	0.1496	-0.3321	-0.3811	0.2157	0.1285	0.2373	0.0599	-0.111	-0.1626	0.0948	0.2075	0.1252	0.0522	0.3496	0.0651	0.3348	-52.7158	45.7443	-99.8618
21	1.9131	1.0542	1.1789	0.6313	0.5591	0.9996	-0.0574	-0.186	0.2169	0.0302	-0.1171	0.1754	-0.0938	-0.0403	0.1746	0.1667	0.0926	0.058	0.2919	0.0339	0.3411	-62.417	32.7798	-106.3988
22	2.1743	1.1855	0.0036	1.9537	-0.0946	0.0207	0.1712	0.1861	-0.3581	-0.0584	-0.1339	-0.408	-0.0111	-0.01	-0.0373	0.1229	0.0342	0.0514	0.2635	0.0098	0.3832	-63.3004	11.626	-121.0383
23	5.2701	-4.7499	-3.139	4.8373	2.9453	1.9736	0.0873	0.1623	-0.249	0.3041	-0.1917	-0.0271	0.0424	-0.2205	0.1043	0.2858	-0.0424	-0.1131	0.2252	-0.0261	0.3452	-68.159	7.0709	-116.4046
24	1.3336	-0.5396	-0.0888	1.3597	-0.3079	0.134	-0.1045	-0.0547	0.1591	0.0004	0.0797	-0.1106	0.0473	-0.0606	0.0248	0.186	0.0344	-0.0017	0.2565	0.086	0.2248	-43.9415	41.7772	-111.5326
25	1.4028	0.3778	-0.6188	0.111	-0.1656	1.001	-0.2457	0.2778	-0.3957	-0.0736	0.0706	-0.1467	-0.1986	-0.1976	0.1751	0.1846	0.0184	0.1067	0.2405	0.0053	0.2999	-56.4071	23.8498	-126.6143
26	3.4918	1.9452	-0.8589	1.1362	-0.2223	2.0138	-0.3075	0.2956	-0.341	-0.23	0.084	-0.2413	-0.0517	-0.5885	0.2234	0.1421	-0.0019	0.1913	0.3025	-0.0219	0.3543	-60.6838	16.65	-136.0195
27	0.4855	-0.0996	-0.0714	0.2104	0.5019	1.3411	0.0245	-0.0051	-0.1046	0.0378	-0.0593	0.0273	-0.0136	-0.1474	0.0348	0.1882	-0.0336	-0.001	0.3045	0.0196	0.1921	-56.5863	-11.8205	-3.1751
28	0.3666	-0.0711	-0.2172	0.1228	0.0597	0.1395	0.0388	0.0418	-0.059	0.022	-0.0581	0.0438	-0.0273	-0.0735	0.0193	0.2009	-0.0266	0.0058	0.3158	-0.0006	0.1935	-54.8445	-12.4238	-5.0116
29	1.2362	0.0957	0.2597	0.5184	-0.0328	0.1608	-0.0445	0.1121	0.2679	-0.022	0.013	0.0077	0.1043	-0.0627	0.0315	0.1827	-0.0237	-0.0046	0.2957	0.0412	0.2151	-42.4686	15.1863	7.2578
30	0.4642	0.4458	-0.4963	2.7091	-0.3155	0.9111	-0.169	-0.0084	-0.2935	-0.218	0.0855	-0.4402	0.2354	0.3164	0.0834	0.1599	0.0259	0.0344	0.3496	-0.106	0.3599	-34.4372	-18.772	-15.709
31	0.4251	0.145	-0.3662	0.631	0.4152	0.8181	-0.0285	-0.0582	-0.0489	-0.0434	-0.0228	0.0073	-0.0025	0.0555	0.0513	0.2058	-0.0208	0.0108	0.2756	0.0045	0.2114	-37.8433	-11.0152	-15.6127
32	1.2396	0.5996	-0.1922	0.4408	0.2449	0.8208	-0.044	0.0495	-0.0638	0.0424	0.0306	-0.0397	0.0674	-0.0052	0.0134	0.2441	-0.0014	-0.004	0.2575	-0.0407	0.1733	-29.4726	8.3292	9.7994
33	1.3296	-1.1029	-0.3685	1.0269	0.4685	0.7174	-0.1688	-0.1663	0.2218	0.1219	0.2436	-0.2559	0.1145	-0.0095	-0.0748	0.2029	0.0105	-0.0345	0.2985	-0.0782	0.2407	-24.9659	12.9253	15.4342
34	0.3243	-0.5202	-0.8662	0.902	1.4412	2.6048	0.047	0.108	-0.0399	0.0551	-0.2342	0.0067	-0.0157	-0.595	0.1872	0.2089	-0.0585	-0.0789	0.4338	-0.025	0.1231	-75.1009	-8.6194	-40.5472
35	1.605	-0.3764	-3.0643	1.4279	0.5891	5.8943	-0.4275	0.4629	-0.6742	0.6484	-0.7609	0.6428	0.7179	-0.8807	1.1884	0.3304	-0.378	0.369	0.534	-0.3705	0.4835	-80.9841	-18.092	-41.535
36	0.5425	-0.6775	-0.8126	0.9385	0.7833	2.6169	0.0008	0.2511	-0.1269	0.0742	-0.3718	0.1082	0.0046	-0.6277	0.371	0.1466	-0.0692	-0.0446	0.4516	-0.0634	0.1264	-75.396	-12.9597	-46.6547
37	0.591	0.2254	0.4841	0.8655	1.8743	4.0757	0.1989	0.1075	0.1344	-0.0639	-0.14	-0.0234	-0.1677	-0.2568	-0.0589	0.2472	0.029	-0.0101	0.3389	0.0544	0.107	-71.5008	-3.8368	-42.1803
38	0.6304	0.8002	0.3207	1.4356	0.1009	0.5979	-0.0961	0.031	-0.0946	0.0564	0.0097	-0.1513	-0.1994	-0.1558	0.0864	0.2732	0.0117	0.0966	0.253	-0.0333	0.1922	-59.2563	15.2593	-33.0619
39	3.3956	3.6928	-1.1196	5.8535	-1.8902	3.181	0.1707	0.1046	0.0147	0.4596	-0.1658	0.0399	-0.5118	-0.3117	-0.0049	0.2349	0.0399	0.1122	0.2064	-0.0369	0.1571	-65.5796	19.7686	-30.6988
40	0.7676	0.3879	-0.4511	1.2122	0.4569	0.8012	0.0957	0.0499	-0.1101	-0.2163	0.0329	-0.3398	-0.1355	-0.1413	-0.1286	0.2754	-0.0595	0.0435	0.2277	0.0097	0.2377	-57.6159	-11.7698	-55.4458
41	0.4709	0.3691	-0.3781	1.5569	0.6438	2.2357	0.1671	-0.0622	-0.3389	0.1111	-0.2096	-0.654	-0.1911	-0.2483	0.0425	0.2043	-0.0997	0.0022	0.1257	0.0102	0.4632	-47.7998	9.5109	-30.8945
42	2.4628	-1.5916	-1.873	1.5313	0.9055	2.0669	0.1754	-0.2098	0.2147	0.1059	0.1035	-0.6119	-0.0588	0.0468	-0.2788	0.2812	-0.1728	-0.3177	0.1622	0.0403	0.8639	-42.7816	13.9452	-25.48
43	1.0424	0.0451	-0.2458	0.1254	0.2236	0.8598	0.0638	-0.0999	-0.0326	-0.058	0.0333	-0.0881	0.0232	-0.057	-0.0971	0.1979	-0.0204	-0.0046	0.2996	0.0091	0.1889	-96.4134	-14.6433	-81.2144
44	0.019	-0.012	-0.0115	0.0912	0.1496	0.2881	0.0605	0.0108	0.0391	-0.0605	-0.0093	-0.0551	-0.0729	-0.1292	-0.0512	0.2195	0.014	0.0483	0.3234	-0.0159	0.2369	-86.154	5.6276	-75.3605
45	3.4759	0.2219	-0.5623	1.4138	-0.4853	0.249	0.0213	0.3022	-0.345	-0.3404	-0.0501	0.1333	0.0591	-0.0342	0.0288	0.303	-0.0051	-0.034	0.1863	-0.0974	0.1933	-84.1487	16.444	-71.8617
46	1.12	-0.0725	-0.2395	1.4359	-0.5894	0.3254	0.0674	0.1924	-0.1296	-0.0736	-0.1304	-0.1146	0.0529	0.0635	0.063	0.1863	0.0455	-0.0163	0.3236	0.0202	0.2335	-74.2476	-18.2717	-92.3257
47	1.0835	-0.1799	0.3753	0.0344	-0.0637	0.1456	0.0185	0.2197	0.1076	0.0194	-0.0196	-0.0234	0.0181	0.0253	0.0011	0.2073	0.0137	0.0341	0.3103	0.021	0.2288	-80.8109	-13.3426	-93.7447
48	0.4565	-0.321	-0.1184	1.3487	1.5469	1.9441	0.1253	-0.1339	0.0361	-0.1894	0.0963	-0.1991	-0.1576	0.0045	-0.2216	0.2614	-0.0213	0.1388	0.2164	-0.0491	0.22	-68.9908	9.8647	-72.2548
49	1.2684	-1.1805	-0.3125	1.4833	1.0733	1.6964	0.1375	-0.1299	-0.0206	-0.1389	0.1041	-0.1363	-0.0512	-0.0213	-0.2415	0.1988	-0.0356	0.1222	0.1902	-0.0591	0.2769	-66.7986	11.0379	-65.8407

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	H	1 - 51
2	X-RAY DIFFRACTION	2	H	52 - 156
3	X-RAY DIFFRACTION	3	H	157 - 235
4	X-RAY DIFFRACTION	4	L	3 - 33
5	X-RAY DIFFRACTION	5	L	34 - 104
6	X-RAY DIFFRACTION	6	L	105 - 132
7	X-RAY DIFFRACTION	7	L	133 - 177
8	X-RAY DIFFRACTION	8	L	178 - 215
9	X-RAY DIFFRACTION	9	A	1 - 90
10	X-RAY DIFFRACTION	10	A	91 - 126
11	X-RAY DIFFRACTION	11	A	127 - 197
12	X-RAY DIFFRACTION	12	A	198 - 241
13	X-RAY DIFFRACTION	13	B	3 - 91
14	X-RAY DIFFRACTION	14	B	92 - 132
15	X-RAY DIFFRACTION	15	B	133 - 177
16	X-RAY DIFFRACTION	16	B	178 - 215
17	X-RAY DIFFRACTION	17	C	1 - 39
18	X-RAY DIFFRACTION	18	C	40 - 51
19	X-RAY DIFFRACTION	19	C	52 - 90
20	X-RAY DIFFRACTION	20	C	91 - 112
21	X-RAY DIFFRACTION	21	C	113 - 139
22	X-RAY DIFFRACTION	22	C	140 - 213
23	X-RAY DIFFRACTION	23	C	214 - 235
24	X-RAY DIFFRACTION	24	D	3 - 91
25	X-RAY DIFFRACTION	25	D	92 - 154
26	X-RAY DIFFRACTION	26	D	155 - 215
27	X-RAY DIFFRACTION	27	E	2 - 60
28	X-RAY DIFFRACTION	28	E	61 - 139
29	X-RAY DIFFRACTION	29	E	140 - 235
30	X-RAY DIFFRACTION	30	F	3 - 33
31	X-RAY DIFFRACTION	31	F	34 - 117
32	X-RAY DIFFRACTION	32	F	118 - 177
33	X-RAY DIFFRACTION	33	F	178 - 215
34	X-RAY DIFFRACTION	34	G	3 - 51
35	X-RAY DIFFRACTION	35	G	52 - 72
36	X-RAY DIFFRACTION	36	G	73 - 112
37	X-RAY DIFFRACTION	37	G	113 - 139
38	X-RAY DIFFRACTION	38	G	140 - 213
39	X-RAY DIFFRACTION	39	G	214 - 235
40	X-RAY DIFFRACTION	40	I	3 - 117
41	X-RAY DIFFRACTION	41	I	118 - 177
42	X-RAY DIFFRACTION	42	I	178 - 215
43	X-RAY DIFFRACTION	43	J	1 - 112
44	X-RAY DIFFRACTION	44	J	113 - 163
45	X-RAY DIFFRACTION	45	J	164 - 235
46	X-RAY DIFFRACTION	46	K	3 - 33
47	X-RAY DIFFRACTION	47	K	34 - 104
48	X-RAY DIFFRACTION	48	K	105 - 154
49	X-RAY DIFFRACTION	49	K	155 - 215