PDB-4v5v: Structure of respiratory syncytial virus nucleocapsid protein, P1...

ID or keywords:

Entry

Database: PDB / ID: 4v5v

Title

Structure of respiratory syncytial virus nucleocapsid protein, P1 crystal form

Components

RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN
RNA

Keywords

VIRAL PROTEIN/RNA / VIRAL PROTEIN-RNA COMPLEX

Function / homology

Function and homology information

symbiont-mediated suppression of host PKR/eIFalpha signaling / : / helical viral capsid / protein serine/threonine kinase inhibitor activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MDA-5 activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MAVS activity / viral nucleocapsid / symbiont-mediated suppression of host NF-kappaB cascade / host cell cytoplasm / symbiont-mediated suppression of host type I interferon-mediated signaling pathway ...
Similarity search - Function

Biological species

HUMAN RESPIRATORY SYNCYTIAL VIRUS

ESCHERICHIA COLI (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.6 Å

Authors

El Omari, K. / Dhaliwal, B. / Ren, J. / Abrescia, N.G.A. / Lockyer, M. / Powell, K.L. / Hawkins, A.R. / Stammers, D.K.

Citation

Journal: Acta Crystallogr.,Sect.F / Year: 2011
Title: Structures of Respiratory Syncytial Virus Nucleocapsid Protein from Two Crystal Forms: Details of Potential Packing Interactions in the Native Helical Form.
Authors: El Omari, K. / Dhaliwal, B. / Ren, J. / Abrescia, N.G.A. / Lockyer, M. / Powell, K.L. / Hawkins, A.R. / Stammers, D.K.

History

Deposition	May 4, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 9, 2014	Provider: repository / Type: Initial release
Supersession	Dec 10, 2014	ID: 2YHP, 2YHQ
Revision 1.1	Dec 10, 2014	Group: Other
Revision 1.2	Jan 10, 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	4v5v.cif.gz	2.8 MB	Display	PDBx/mmCIF format
PDB format	pdb4v5v.ent.gz		Display	PDB format
PDBx/mmJSON format	4v5v.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/v5/4v5v ftp://data.pdbj.org/pub/pdb/validation_reports/v5/4v5v	HTTPS FTP

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Related structure data

Related structure data	2yhmC 2wj8S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2yhm-d 2wj8-1 2wj8-2 5fvc-d 3ptx-1 2gic-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) 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

2yhmC

2wj8S

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	#121 - Jan 2010 70S Ribosomes similarity (1) #130 - Oct 2010 Riboswitches similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1) #157 - Jan 2013 Transfer-Messenger RNA similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #229 - Jan 2019 Fluorescent RNA Aptamers similarity (1) #253 - Jan 2021 Expressome similarity (1) #260 - Aug 2021 Ribonuclease P similarity (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (1) #15 - Mar 2001 Transfer RNA similarity (1) #249 - Sep 2020 SARS-CoV-2 RNA-dependent RNA Polymerase similarity (1) #10 - Oct 2000 Ribosome similarity (1) #210 - Jun 2017 Adenine Riboswitch in Action similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #105 - Sep 2008 Ribonuclease A similarity (1) #226 - Oct 2018 Aminoglycoside Antibiotics and Resistance similarity (1) #245 - May 2020 Spliceosomes similarity (1) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (1) #65 - May 2005 Self-splicing RNA similarity (1) #98 - Feb 2008 Small Interfering RNA similarity (1) #104 - Aug 2008 Selenocysteine Synthase similarity (1) #106 - Oct 2008 Poly(A) Polymerase similarity (1) #143 - Nov 2011 Toll-like Receptors similarity (1) #161 - May 2013 Ricin similarity (1) #227 - Nov 2018 Telomerase similarity (1) #230 - Feb 2019 Initiation Factor eIF4E similarity (1) #266 - Feb 2022 Oligosaccharyltransferase similarity (1) #81 - Sep 2006 Elongation Factors similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#121 - Jan 2010
70S Ribosomes
similarity (1)
#130 - Oct 2010
Riboswitches
similarity (1)
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#157 - Jan 2013
Transfer-Messenger RNA
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#181 - Jan 2015
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Self-splicing RNA
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Small Interfering RNA
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#104 - Aug 2008
Selenocysteine Synthase
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Toll-like Receptors
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Deposited unit

AA: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AB: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AC: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AD: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AE: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AF: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AG: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AH: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AI: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AJ: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AK: RNA

AL: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AM: RNA

AN: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AO: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AP: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AQ: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AR: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AS: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AT: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AU: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AV: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BA: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BB: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BC: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BD: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BE: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BF: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BG: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BH: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BI: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BJ: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BK: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BL: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BM: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BN: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BO: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BP: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BQ: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BR: RNA

BW: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BX: RNA

BY: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BZ: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

1.75 MDa, 44 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

AA: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AB: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AC: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AD: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AE: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AF: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AG: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AH: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AI: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AJ: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AK: RNA

defined by author&software
438 kDa, 11 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

AL: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AM: RNA

AN: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AO: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AP: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AQ: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AR: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AS: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AT: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AU: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

AV: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

defined by author&software
438 kDa, 11 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

BA: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BB: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BC: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BD: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BE: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BF: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BG: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BH: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BI: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BQ: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BR: RNA

defined by author&software
438 kDa, 11 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

BJ: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BK: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BL: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BM: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BN: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BO: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BP: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BW: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BX: RNA

BY: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

BZ: RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN

defined by author&software
438 kDa, 11 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	164.347, 175.740, 241.977
Angle α, β, γ (deg.)	90.09, 89.96, 89.92
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: MET / Beg label comp-ID: MET / End auth comp-ID: LEU / End label comp-ID: LEU / Refine code: 1 / Auth seq-ID: 1 - 375 / Label seq-ID: 1 - 375

#1: Protein	... RESPIRATORY SYNCYTIAL VIRUS NUCLEOCAPSID PROTEIN Mass: 41659.820 Da / Num. of mol.: 40 / Fragment: RESIDUES 1-375 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HUMAN RESPIRATORY SYNCYTIAL VIRUS / Strain: STRAIN A / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: Q4KRW9
#2: RNA chain	RNA Mass: 21317.777 Da / Num. of mol.: 4 / Source method: isolated from a natural source Details: NON SPECIFIC RNA FROM CELLULAR ORIGIN BOUND TO THE NUCLEOPROTEIN Source: (natural) ESCHERICHIA COLI (E. coli)

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.99 Å³/Da / Density % sol: 69 % / Description: NONE
Crystal grow	pH: 7.5 Details: 10% (V/V) MPD, 0.05 M AMMONIUM ACETATE, 0.05 M TRIS PH7.5, 0.01 M MGCL2

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.9797
Detector	Type: ADSC QUANTUM 315r / Detector: CCD
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9797 Å / Relative weight: 1
Reflection	Resolution: 3.6→50 Å / Num. obs: 330486 / % possible obs: 97.3 % / Observed criterion σ(I): 1.2 / Redundancy: 1.9 % / R_merge(I) obs: 0.12 / Net I/σ(I): 6.7
Reflection shell	Resolution: 3.6→3.73 Å / Redundancy: 1.8 % / R_merge(I) obs: 0.67 / Mean I/σ(I) obs: 1.2 / % possible all: 97.7

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Processing

Software

Name	Version	Classification
MOLREP		model building
REFMAC	5.6.0070	refinement
HKL-2000		data reduction
SCALEPACK		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2WJ8

2wj8

Resolution: 3.6→50 Å / Cor.coef. F_o:F_c: 0.952 / Cor.coef. F_o:F_c free: 0.933 / SU B: 44.873 / SU ML: 0.589 / Cross valid method: THROUGHOUT / ESU R Free: 0.647 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.269	15380	5 %	RANDOM
R_work	0.234	-	-	-
obs	0.236	289510	97.2 %	-

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: 146.03 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	19.77 Å²	0.51 Å²	-0.2 Å²
2-	-	-8.9 Å²	0.92 Å²
3-	-	-	-10.87 Å²

Refinement step

Cycle: LAST / Resolution: 3.6→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	58400	2800	0	0	61200

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.021	124876
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.273	1.941	169424
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.025	5	14960
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.861	24.504	5240
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	21.167	15	21880
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.557	15	640
X-RAY DIFFRACTION	r_chiral_restr	0.088	0.2	19160
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	90360
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
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
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 / Number: 2912 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Type	Rms dev position (Å)	Weight position
1	AA	tight positional	0.02	0.05
2	AB	tight positional	0.02	0.05
3	AC	tight positional	0.02	0.05
4	AD	tight positional	0.02	0.05
5	AE	tight positional	0.02	0.05
6	AF	tight positional	0.02	0.05
7	AG	tight positional	0.02	0.05
8	AH	tight positional	0.02	0.05
9	AI	tight positional	0.03	0.05
10	AJ	tight positional	0.02	0.05
11	AL	tight positional	0.02	0.05
12	AN	tight positional	0.02	0.05
13	AO	tight positional	0.02	0.05
14	AP	tight positional	0.02	0.05
15	AQ	tight positional	0.03	0.05
16	AR	tight positional	0.02	0.05
17	AS	tight positional	0.02	0.05
18	AT	tight positional	0.02	0.05
19	AU	tight positional	0.02	0.05
20	AV	tight positional	0.02	0.05
21	BW	tight positional	0.02	0.05
22	BY	tight positional	0.02	0.05
23	BZ	tight positional	0.02	0.05
24	BJ	tight positional	0.03	0.05
25	BK	tight positional	0.02	0.05
26	BL	tight positional	0.03	0.05
27	BM	tight positional	0.02	0.05
28	BN	tight positional	0.02	0.05
29	BO	tight positional	0.03	0.05
30	BP	tight positional	0.02	0.05
31	BQ	tight positional	0.03	0.05
32	BI	tight positional	0.02	0.05
33	BA	tight positional	0.02	0.05
34	BB	tight positional	0.02	0.05
35	BC	tight positional	0.02	0.05
36	BD	tight positional	0.02	0.05
37	BE	tight positional	0.02	0.05
38	BF	tight positional	0.02	0.05
39	BG	tight positional	0.02	0.05
40	BH	tight positional	0.02	0.05
1	AA	tight thermal	15.47	0.5
2	AB	tight thermal	16.48	0.5
3	AC	tight thermal	15.19	0.5
4	AD	tight thermal	17.26	0.5
5	AE	tight thermal	14.85	0.5
6	AF	tight thermal	15.73	0.5
7	AG	tight thermal	21.17	0.5
8	AH	tight thermal	15.54	0.5
9	AI	tight thermal	15.99	0.5
10	AJ	tight thermal	15.59	0.5
11	AL	tight thermal	14.94	0.5
12	AN	tight thermal	23.28	0.5
13	AO	tight thermal	16.46	0.5
14	AP	tight thermal	15.57	0.5
15	AQ	tight thermal	15.85	0.5
16	AR	tight thermal	16.47	0.5
17	AS	tight thermal	15.18	0.5
18	AT	tight thermal	14.97	0.5
19	AU	tight thermal	15.97	0.5
20	AV	tight thermal	16.07	0.5
21	BW	tight thermal	14.99	0.5
22	BY	tight thermal	17.54	0.5
23	BZ	tight thermal	14.29	0.5
24	BJ	tight thermal	16.42	0.5
25	BK	tight thermal	15.78	0.5
26	BL	tight thermal	14.81	0.5
27	BM	tight thermal	15.12	0.5
28	BN	tight thermal	14.63	0.5
29	BO	tight thermal	15.63	0.5
30	BP	tight thermal	15.88	0.5
31	BQ	tight thermal	15	0.5
32	BI	tight thermal	15.06	0.5
33	BA	tight thermal	14.91	0.5
34	BB	tight thermal	14.78	0.5
35	BC	tight thermal	15.08	0.5
36	BD	tight thermal	15.68	0.5
37	BE	tight thermal	15	0.5
38	BF	tight thermal	17.24	0.5
39	BG	tight thermal	14.32	0.5
40	BH	tight thermal	15.63	0.5

LS refinement shell

Resolution: 3.6→3.69 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.462	1167	-
R_work	0.456	21463	-
obs	-	-	97.93 %

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