3L26

Crystal structure of Zaire Ebola VP35 interferon inhibitory domain bound to 8 bp dsRNA

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.7	293	2.9M SODIUM FORMATE, 0.1M SODIUM CITRATE, pH 4.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.58

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 81.025	α = 90
b = 81.025	β = 90
c = 90.249	γ = 90

Symmetry
Space Group	P 43 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	NOIR-1		2009-02-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 4.2.2	0.979	ALS	4.2.2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.4	50	100	0.15	21.3	14	12297	12297

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.4	2.42	100		0.876	3.8	13.6

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 3FKE	2.4	48.39	11623	11623	582	99.63	0.1826	0.1826	0.17906	0.25407	RANDOM	4.678

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.12			-0.12		0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.678
r_dihedral_angle_4_deg	18.302
r_dihedral_angle_3_deg	14.584
r_dihedral_angle_1_deg	5.472
r_angle_refined_deg	1.215
r_mcangle_it	0.308
r_nbtor_refined	0.291
r_scangle_it	0.186
r_nbd_refined	0.177
r_mcbond_it	0.177

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.678
r_dihedral_angle_4_deg	18.302
r_dihedral_angle_3_deg	14.584
r_dihedral_angle_1_deg	5.472
r_angle_refined_deg	1.215
r_mcangle_it	0.308
r_nbtor_refined	0.291
r_scangle_it	0.186
r_nbd_refined	0.177
r_mcbond_it	0.177
r_symmetry_hbond_refined	0.175
r_symmetry_vdw_refined	0.14
r_xyhbond_nbd_refined	0.132
r_scbond_it	0.121
r_chiral_restr	0.076
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1910
Nucleic Acid Atoms	168
Solvent Atoms	233
Heterogen Atoms	10

Software

Software
Software Name	Purpose
CrystalClear	data collection
PHASER	phasing
REFMAC	refinement
d*TREK	data reduction
d*TREK	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.