PDB-4poq: Structure of unliganded VP1 pentamer of Human Polyomavirus 9

ID or keywords:

Entry

Database: PDB / ID: 4poq

Title

Structure of unliganded VP1 pentamer of Human Polyomavirus 9

Components

VP1

Keywords

VIRAL PROTEIN / jelly roll fold / capsid formation / receptor interaction / carbohydrate / sialyloligosaccharide / viral coat protein

Function / homology

Function and homology information

T=7 icosahedral viral capsid / endocytosis involved in viral entry into host cell / virion attachment to host cell / host cell nucleus / structural molecule activity / metal ion binding
Similarity search - Function

Biological species

Human polyomavirus 9

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Khan, Z.M. / Stehle, T.

Citation

Journal: J.Virol. / Year: 2014
Title: Crystallographic and glycan microarray analysis of human polyomavirus 9 VP1 identifies N-glycolyl neuraminic acid as a receptor candidate.
Authors: Khan, Z.M. / Liu, Y. / Neu, U. / Gilbert, M. / Ehlers, B. / Feizi, T. / Stehle, T.

History

Deposition	Feb 26, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 9, 2014	Provider: repository / Type: Initial release
Revision 1.1	Nov 26, 2014	Group: Database references
Revision 1.2	Sep 20, 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_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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.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_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 / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3	Oct 9, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4poq.cif.gz	1 MB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/po/4poq ftp://data.pdbj.org/pub/pdb/validation_reports/po/4poq	HTTPS FTP

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Related structure data

Related structure data	4porC 4posC 4potC 4mbxS 4fmg S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4pos-1 3bwq-d 4pot-2 4u62-1 4por-2 4por-1 6y66-1 4mbx-2 6y65-1 4mbz-1 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#47 - Nov 2003 Simian Virus 40 similarity (4) #221 - May 2018 Human Papillomavirus and Vaccines similarity (1) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (5) #70 - Oct 2005 Designer Proteins similarity (1)

Deposited unit

A: VP1

B: VP1

C: VP1

D: VP1

E: VP1

F: VP1

G: VP1

H: VP1

I: VP1

J: VP1

hetero molecules

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

1

A: VP1

B: VP1

C: VP1

D: VP1

E: VP1

hetero molecules

defined by author&software
152 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: VP1

G: VP1

H: VP1

I: VP1

J: VP1

hetero molecules

defined by author&software
152 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	97.330, 180.090, 199.390
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:

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

NCS domain segments:

Ens-ID: 1 / Refine code: 5

Dom-ID	Component-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	THR	THR	LEU	LEU	A	A	46 - 52	20 - 26
2	1	THR	THR	LEU	LEU	B	B	46 - 52	20 - 26
3	1	THR	THR	LEU	LEU	C	C	46 - 52	20 - 26
4	1	THR	THR	LEU	LEU	D	D	46 - 52	20 - 26
5	1	THR	THR	LEU	LEU	E	E	46 - 52	20 - 26
6	1	THR	THR	LEU	LEU	F	F	46 - 52	20 - 26
7	1	THR	THR	LEU	LEU	G	G	46 - 52	20 - 26
8	1	THR	THR	LEU	LEU	H	H	46 - 52	20 - 26
9	1	THR	THR	LEU	LEU	I	I	46 - 52	20 - 26
10	1	THR	THR	LEU	LEU	J	J	46 - 52	20 - 26
1	2	GLY	GLY	GLY	GLY	A	A	140 - 160	114 - 134
2	2	GLY	GLY	GLY	GLY	B	B	140 - 160	114 - 134
3	2	GLY	GLY	GLY	GLY	C	C	140 - 160	114 - 134
4	2	GLY	GLY	GLY	GLY	D	D	140 - 160	114 - 134
5	2	GLY	GLY	GLY	GLY	E	E	140 - 160	114 - 134
6	2	GLY	GLY	GLY	GLY	F	F	140 - 160	114 - 134
7	2	GLY	GLY	GLY	GLY	G	G	140 - 160	114 - 134
8	2	GLY	GLY	GLY	GLY	H	H	140 - 160	114 - 134
9	2	GLY	GLY	GLY	GLY	I	I	140 - 160	114 - 134
10	2	GLY	GLY	GLY	GLY	J	J	140 - 160	114 - 134
1	3	ASP	ASP	VAL	VAL	A	A	250 - 268	224 - 242
2	3	ASP	ASP	VAL	VAL	B	B	250 - 268	224 - 242
3	3	ASP	ASP	VAL	VAL	C	C	250 - 268	224 - 242
4	3	ASP	ASP	VAL	VAL	D	D	250 - 268	224 - 242
5	3	ASP	ASP	VAL	VAL	E	E	250 - 268	224 - 242
6	3	ASP	ASP	VAL	VAL	F	F	250 - 268	224 - 242
7	3	ASP	ASP	VAL	VAL	G	G	250 - 268	224 - 242
8	3	ASP	ASP	VAL	VAL	H	H	250 - 268	224 - 242
9	3	ASP	ASP	VAL	VAL	I	I	250 - 268	224 - 242
10	3	ASP	ASP	VAL	VAL	J	J	250 - 268	224 - 242
1	4	SER	SER	PRO	PRO	A	A	280 - 287	254 - 261
2	4	SER	SER	PRO	PRO	B	B	280 - 287	254 - 261
3	4	SER	SER	PRO	PRO	C	C	280 - 287	254 - 261
4	4	SER	SER	PRO	PRO	D	D	280 - 287	254 - 261
5	4	SER	SER	PRO	PRO	E	E	280 - 287	254 - 261
6	4	SER	SER	PRO	PRO	F	F	280 - 287	254 - 261
7	4	SER	SER	PRO	PRO	G	G	280 - 287	254 - 261
8	4	SER	SER	PRO	PRO	H	H	280 - 287	254 - 261
9	4	SER	SER	PRO	PRO	I	I	280 - 287	254 - 261
10	4	SER	SER	PRO	PRO	J	J	280 - 287	254 - 261

NCS oper:

ID	Code	Matrix	Vector
1	given	(1), (1), (1)
2	given	(0.311856, 0.743323, -0.591791), (-0.67947, 0.609843, 0.407937), (0.664128, 0.274886, 0.695249)	18.17857, 19.35775, -18.60084
3	given	(-0.801567, 0.519184, -0.296545), (-0.356305, -0.016493, 0.934224), (0.480143, 0.854503, 0.198208)	48.90553, 11.35452, -14.36818
4	given	(-0.800729, -0.356638, 0.481292), (0.517295, -0.006537, 0.855782), (-0.302058, 0.93422, 0.189721)	50.12475, -12.16757, 6.5441
5	given	(0.321729, -0.669427, 0.669595), (0.734582, 0.622675, 0.269565), (-0.597394, 0.405145, 0.692082)	20.39319, -19.32134, 15.66247
6	given	(-0.860804, -0.393938, 0.322225), (-0.379875, 0.075989, -0.921911), (0.33869, -0.915991, -0.215059)	45.6924, -43.61626, -70.55515
7	given	(-0.759992, 0.470383, -0.4485), (0.478349, -0.062341, -0.875954), (-0.439993, -0.880258, -0.177628)	41.89611, -66.9454, -49.39714
8	given	(0.370877, 0.629976, -0.682335), (0.631193, -0.709938, -0.312382), (-0.681209, -0.31483, -0.660936)	10.91298, -70.36228, -43.57854
9	given	(0.987808, -0.148194, -0.047679), (-0.148331, -0.988938, 0.00068), (-0.047252, 0.006401, -0.998862)	-4.87074, -48.65557, -61.28099
10	given	(0.234031, -0.781369, 0.578525), (-0.777737, -0.507529, -0.370863), (0.5834, -0.363147, -0.726477)	16.58786, -32.27698, -77.82615

#1: Protein	VP1 / Major Capsid Protein Mass: 30157.977 Da / Num. of mol.: 10 / Fragment: UNP residues 32-305 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Human polyomavirus 9 / Gene: gp3, vp1 / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: E9NQ90
#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL Mass: 60.095 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₃H₈O
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1885 / Source method: isolated from a natural source / Formula: H₂O
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: 2.9 Å³/Da / Density % sol: 57.54 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.15 Details: 20% v/v isopropanol, 0.2 M calcium chloride, 0.1 M sodium acetate, pH 5.15, cryoprotectant: 25% v/v ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 93 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: May 31, 2012 / Details: mirrors
Radiation	Monochromator: channel cut ESRF Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2→133.647 Å / Num. all: 226820 / Num. obs: 235836 / % possible obs: 96.17 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / Redundancy: 3.54 % / B_iso Wilson estimate: 30.38 Å² / R_merge(I) obs: 0.11 / Net I/σ(I): 11.14
Reflection shell	Resolution: 2→2.05 Å / Redundancy: 3.53 % / R_merge(I) obs: 0.78 / Mean I/σ(I) obs: 2.1 / Num. unique all: 16603 / % possible all: 95.92

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Processing

Software

Name	Version	Classification
MxCuBE		data collection
MOLREP		phasing
REFMAC	5.8.0025	refinement
XDS		data reduction
XSCALE		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4MBX

4mbx

Resolution: 2→133.647 Å / Cor.coef. F_o:F_c: 0.948 / Cor.coef. F_o:F_c free: 0.923 / SU B: 9.747 / SU ML: 0.139 / Cross valid method: THROUGHOUT / ESU R: 0.174 / ESU R Free: 0.158 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23556	11393	5 %	RANDOM
R_work	0.19636	-	-	-
all	0.19834	226820	-	-
obs	0.19834	215427	96.11 %	-

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: 27.728 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.02 Å²	-0 Å²	-0 Å²
2-	-	0.28 Å²	-0 Å²
3-	-	-	-3.31 Å²

Refinement step

Cycle: LAST / Resolution: 2→133.647 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20697	0	94	1885	22676

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.02	21348
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.262	1.976	29150
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.216	5	2740
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.091	25.561	856
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.632	15	3484
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.086	15	72
X-RAY DIFFRACTION	r_chiral_restr	0.079	0.2	3390
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	16074
X-RAY DIFFRACTION	r_gen_planes_other
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	0.732	1.532	10891
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.26	2.576	13609
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.023	1.649	10457
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined	5.633	6.364	34073
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	A	214	MEDIUM POSITIONAL	0.09	0.5
2	B	214	MEDIUM POSITIONAL	0.1	0.5
3	C	214	MEDIUM POSITIONAL	0.09	0.5
4	D	214	MEDIUM POSITIONAL	0.1	0.5
5	E	214	MEDIUM POSITIONAL	0.1	0.5
6	F	214	MEDIUM POSITIONAL	0.13	0.5
7	G	214	MEDIUM POSITIONAL	0.12	0.5
8	H	214	MEDIUM POSITIONAL	0.11	0.5
9	I	214	MEDIUM POSITIONAL	0.08	0.5
10	J	214	MEDIUM POSITIONAL	0.14	0.5
1	A	168	LOOSE POSITIONAL	0.33	5
2	B	168	LOOSE POSITIONAL	0.27	5
3	C	168	LOOSE POSITIONAL	0.21	5
4	D	168	LOOSE POSITIONAL	0.19	5
5	E	168	LOOSE POSITIONAL	0.25	5
6	F	168	LOOSE POSITIONAL	0.23	5
7	G	168	LOOSE POSITIONAL	0.22	5
8	H	168	LOOSE POSITIONAL	0.4	5
9	I	168	LOOSE POSITIONAL	0.27	5
10	J	168	LOOSE POSITIONAL	0.26	5
1	A	214	MEDIUM THERMAL	1.45	2
2	B	214	MEDIUM THERMAL	0.96	2
3	C	214	MEDIUM THERMAL	1.14	2
4	D	214	MEDIUM THERMAL	1.01	2
5	E	214	MEDIUM THERMAL	0.87	2
6	F	214	MEDIUM THERMAL	1.9	2
7	G	214	MEDIUM THERMAL	1.11	2
8	H	214	MEDIUM THERMAL	1.33	2
9	I	214	MEDIUM THERMAL	1.03	2
10	J	214	MEDIUM THERMAL	1.29	2
1	A	168	LOOSE THERMAL	1.6	10
2	B	168	LOOSE THERMAL	1.34	10
3	C	168	LOOSE THERMAL	1.49	10
4	D	168	LOOSE THERMAL	1.52	10
5	E	168	LOOSE THERMAL	1.06	10
6	F	168	LOOSE THERMAL	2.55	10
7	G	168	LOOSE THERMAL	1.61	10
8	H	168	LOOSE THERMAL	1.9	10
9	I	168	LOOSE THERMAL	1.28	10
10	J	168	LOOSE THERMAL	2.01	10

LS refinement shell

Resolution: 2→2.052 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.31	866	-
R_work	0.286	15697	-
obs	-	15697	95.72 %

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	0.3993	-0.1185	0.0967	1.7971	1.2803	2.3158	-0.0473	-0.0102	0.058	-0.0697	0.1882	-0.1766	-0.1704	0.4735	-0.1408	0.0449	-0.0078	0.0122	0.1282	-0.0108	0.2465	53.1843	-46.6434	-57.5989
2	0.2159	-0.1583	-0.0401	0.2869	0.1292	0.4743	0.0016	0.0235	0.0121	-0.0455	0.0622	-0.0955	0.0389	0.1445	-0.0638	0.0898	0.0125	-0.008	0.074	-0.0183	0.2314	43.0825	-51.654	-62.9719
3	0.4208	0.0535	-0.0161	1.1467	0.3968	0.9281	-0.0172	-0.0596	-0.0037	0.0936	0.0583	-0.1043	0.0685	0.1378	-0.0411	0.0521	0.0385	-0.0087	0.0439	-0.007	0.199	46.4004	-50.2316	-54.0946
4	0.7911	0.4791	0.3253	1.4887	1.6224	2.8471	-0.0423	-0.0315	0.1326	-0.2229	0.037	0.0089	-0.2357	0.0921	0.0053	0.1001	-0.0013	-0.0057	0.02	0.0414	0.2037	29.6256	-25.324	-75.098
5	0.4452	-0.0184	0.0197	0.6038	0.357	0.6403	0.0002	0.0278	0.0461	-0.1443	-0.0051	-0.0019	-0.0578	0.0176	0.0049	0.0675	0.0062	-0.01	0.0058	0.0217	0.1902	31.0195	-36.031	-72.7989
6	0.6591	0.8587	0.466	3.8425	2.7222	2.8013	0.0219	-0.043	0.0527	-0.0479	0.0251	-0.0636	-0.0535	0.1213	-0.047	0.0323	0.0036	-0.0107	0.0212	0.0155	0.1782	28.3721	-27.6472	-68.5446
7	0.3175	0.2472	0.2311	2.0501	1.4797	2.4317	0.0273	-0.0076	0.0709	-0.0228	-0.2119	0.3252	-0.0812	-0.4271	0.1846	0.0164	0.017	-0.0469	0.1837	-0.0297	0.3439	-3.3134	-35.3572	-64.9485
8	0.4003	-0.4585	-0.3182	3.3985	1.4165	1.3551	-0.0019	-0.002	-0.0052	-0.0058	-0.0947	0.2103	0.0659	-0.2421	0.0967	0.0205	-0.0391	-0.0223	0.0977	-0.0146	0.2557	3.2144	-46.4541	-60.6679
9	0.3402	-0.1527	-0.2859	0.6008	0.4759	1.4089	0.0302	0.0306	0.0525	-0.0667	-0.1005	0.1461	-0.1165	-0.2262	0.0702	0.0368	0.0179	-0.0467	0.0799	-0.0208	0.2622	4.891	-34.319	-66.8909
10	0.8618	-0.0919	0.0688	1.3382	1.0508	1.049	-0.0178	-0.105	-0.0802	0.185	-0.0458	0.13	0.1334	-0.18	0.0635	0.1979	-0.1146	0.0605	0.1728	0.0193	0.3295	-0.8267	-61.0296	-40.4945
11	0.1024	0.0008	-0.0985	0.2896	0.0856	0.5979	0.0114	-0.031	-0.0397	0.0916	-0.0504	0.1431	0.1352	-0.208	0.039	0.1052	-0.0884	0.0223	0.135	-0.0343	0.3074	3.1419	-58.3456	-50.4169
12	0.4961	-0.667	-0.6679	2.1896	2.1141	3.1341	-0.0297	-0.0019	-0.0143	0.0909	-0.1114	0.2153	0.1137	-0.2917	0.1412	0.0929	-0.0868	0.0292	0.1125	-0.0059	0.276	3.5073	-55.8976	-40.7863
13	0.7744	0.0123	-0.4229	1.7181	0.9057	1.6385	0.0244	-0.1894	-0.0226	0.3865	0.0723	-0.1009	0.3788	0.2029	-0.0968	0.2252	0.0259	-0.0293	0.0608	0.0379	0.2311	34.1683	-68.622	-35.8543
14	0.4455	-0.0508	-0.0041	0.3296	0.0448	0.5532	0.0313	-0.0615	-0.0749	0.1389	-0.0293	0.0217	0.2352	-0.0509	-0.002	0.186	-0.0284	0.0041	0.0222	0.0056	0.2159	26.8931	-67.3457	-45.1321
15	0.5184	0.0083	-0.3	1.9546	2.0808	3.7587	0.0347	-0.0977	0.016	0.1539	-0.0523	0.0082	0.1226	-0.1252	0.0176	0.1144	0.0032	-0.0072	0.0346	0.0113	0.1933	32.071	-62.3501	-37.9727
16	0.1651	-0.1659	-0.1909	4.8035	3.1102	2.8599	0.0143	0.0432	-0.0239	-0.2043	-0.2568	0.3945	-0.1743	-0.4559	0.2424	0.0723	-0.0319	0.0651	0.185	-0.0287	0.364	-1.9791	-13.1831	-2.826
17	0.2791	0.1363	0.1628	1.4861	0.5754	0.5213	0.0164	-0.0878	-0.0128	0.0981	-0.0583	0.1187	0.0232	-0.1792	0.042	0.1162	0.0042	0.0646	0.1026	-0.008	0.2775	4.7342	-9.1682	3.1466
18	0.3596	0.2072	0.375	0.5725	0.2336	0.6186	0.0274	-0.0697	-0.0358	0.1879	-0.0542	0.125	0.1597	-0.1218	0.0268	0.1375	-0.0289	0.0845	0.0996	-0.0157	0.2894	7.5705	-15.8676	4.9414
19	0.8817	0.5678	0.7347	2.2385	1.7051	2.0346	-0.0594	0.0344	0.062	-0.1706	-0.0253	0.1597	-0.2087	-0.1393	0.0847	0.0935	0.0743	0.0037	0.0788	0.0154	0.3006	4.8424	11.4983	-21.1199
20	0.2352	0.0585	0.1811	0.1456	0.1496	0.6424	-0.0207	-0.0408	0.036	0.013	-0.0163	0.1265	-0.1089	-0.1508	0.037	0.0978	0.039	0.0226	0.0573	-0.0303	0.3051	8.7613	8.2914	-11.2631
21	0.5998	0.8273	1.1079	2.1561	1.9502	2.729	0.0417	-0.0704	-0.0332	0.0627	-0.0801	0.17	-0.0276	-0.1822	0.0384	0.0599	0.0385	0.0173	0.049	-0.0095	0.2512	8.6061	5.6818	-21.1043
22	0.7143	0.3816	0.6812	1.7479	1.3398	2.3637	-0.0511	0.1451	0.0005	-0.203	0.1454	-0.0631	-0.265	0.2729	-0.0943	0.106	-0.0545	0.0182	0.0534	0.0148	0.2182	40.1846	14.211	-26.9919
23	0.4086	-0.0626	0.0482	0.2899	0.0366	0.8612	-0.0018	0.0203	0.0469	0.0186	-0.0036	0.0205	-0.2017	0.0384	0.0054	0.1037	-0.0189	0.0038	0.0052	-0.0105	0.2183	33.245	13.7291	-17.8917
24	0.8182	0.2969	0.723	1.8751	2.8244	5.7606	0.0058	0.0593	0.0002	-0.1072	0.0105	0.0385	-0.245	-0.0109	-0.0163	0.0275	-0.0026	0.0074	0.0093	0.0073	0.1851	37.0909	8.3161	-26.3976
25	0.3196	0.21	0.1202	1.9463	1.6126	2.9542	-0.0199	0.0314	-0.0453	0.0539	0.1884	-0.1944	0.1917	0.4055	-0.1685	0.0522	0.011	-0.0417	0.1377	-0.0258	0.2975	56.9482	-10.5857	-6.9242
26	0.2094	-0.1616	0.0022	0.6404	0.1825	0.7397	-0.0179	-0.0238	-0.0041	0.109	0.0547	-0.1137	0.0283	0.1506	-0.0369	0.0882	-0.0123	-0.024	0.0607	-0.0266	0.2218	48.8729	-2.501	-4.9798
27	0.6763	-0.166	-0.5892	2.3406	2.3769	4.1022	0.0302	0.0339	-0.0093	-0.0424	0.0501	-0.1135	-0.0561	0.1006	-0.0803	0.04	0.0181	-0.0441	0.0325	0.0101	0.204	50.5273	-11.4286	-8.67
28	0.4981	-0.2455	-0.0391	2.0128	1.6183	2.5505	-0.0285	-0.0169	-0.1421	0.2289	-0.0073	0.0341	0.2521	-0.0297	0.0358	0.2198	0.0009	0.0121	0.076	0.0347	0.2368	31.6207	-28.7152	11.6473
29	0.4786	-0.0717	-0.0329	0.4164	0.1022	0.5409	0.0079	-0.0775	-0.02	0.1896	0.0003	-0.0117	0.1137	0.0289	-0.0082	0.1751	0.0134	0.0005	0.0504	0.0007	0.2127	34.0791	-17.9561	9.7245
30	0.463	-0.3376	-0.143	3.0291	2.106	2.4914	0.0035	0.0336	-0.0475	0.0623	0.0285	-0.0281	0.1094	0.1035	-0.0321	0.1434	-0.0016	0.0188	0.036	0.0177	0.1848	30.829	-26.9932	5.497

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	34 - 109
2	X-RAY DIFFRACTION	2	A	110 - 183
3	X-RAY DIFFRACTION	3	A	184 - 303
4	X-RAY DIFFRACTION	4	B	34 - 108
5	X-RAY DIFFRACTION	5	B	109 - 245
6	X-RAY DIFFRACTION	6	B	246 - 302
7	X-RAY DIFFRACTION	7	C	34 - 106
8	X-RAY DIFFRACTION	8	C	107 - 158
9	X-RAY DIFFRACTION	9	C	159 - 302
10	X-RAY DIFFRACTION	10	D	34 - 108
11	X-RAY DIFFRACTION	11	D	109 - 246
12	X-RAY DIFFRACTION	12	D	247 - 303
13	X-RAY DIFFRACTION	13	E	34 - 110
14	X-RAY DIFFRACTION	14	E	111 - 245
15	X-RAY DIFFRACTION	15	E	246 - 302
16	X-RAY DIFFRACTION	16	F	34 - 70
17	X-RAY DIFFRACTION	17	F	71 - 165
18	X-RAY DIFFRACTION	18	F	166 - 304
19	X-RAY DIFFRACTION	19	G	34 - 108
20	X-RAY DIFFRACTION	20	G	109 - 245
21	X-RAY DIFFRACTION	21	G	246 - 303
22	X-RAY DIFFRACTION	22	H	34 - 109
23	X-RAY DIFFRACTION	23	H	110 - 245
24	X-RAY DIFFRACTION	24	H	246 - 304
25	X-RAY DIFFRACTION	25	I	32 - 109
26	X-RAY DIFFRACTION	26	I	110 - 246
27	X-RAY DIFFRACTION	27	I	247 - 302
28	X-RAY DIFFRACTION	28	J	32 - 108
29	X-RAY DIFFRACTION	29	J	109 - 246
30	X-RAY DIFFRACTION	30	J	247 - 304

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