2GE7

Structure of the C-terminal dimerization domain of infectious bronchitis virus nucleocapsid protein

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.8	298	PEG 4000, 28.75% to 29.5 %, pH 4.8 Citrate, 0.1 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.61

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 36.658	α = 90
b = 65.707	β = 90
c = 91.008	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	178	CCD	SBC-2	Rosenbaum-Rock monochromator #1 high-resolution double-crystal sagittal focusing, Rosenbaum-Rock monochromator #2 double crystal, Rosenbaum-Rock vertical focusing mirror	2004-06-24	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97937 , 0.9795	APS	19-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.984	53.452	96	0.072	0.072	28.8	6.4		15780	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.9	2	95		0.282	0.282	0.73

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	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	MAD	THROUGHOUT	2	53.45	2	28085	15127	768	98.5	0.193	0.193	0.19	0.254	RANDOM	20.492

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]
0.99			0.83		-1.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.498
r_dihedral_angle_3_deg	15.975
r_dihedral_angle_4_deg	15.28
r_dihedral_angle_1_deg	7.468
r_scangle_it	5.95
r_scbond_it	4.018
r_mcangle_it	2.157
r_angle_refined_deg	1.97
r_mcbond_it	1.346
r_symmetry_hbond_refined	0.368

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.498
r_dihedral_angle_3_deg	15.975
r_dihedral_angle_4_deg	15.28
r_dihedral_angle_1_deg	7.468
r_scangle_it	5.95
r_scbond_it	4.018
r_mcangle_it	2.157
r_angle_refined_deg	1.97
r_mcbond_it	1.346
r_symmetry_hbond_refined	0.368
r_nbtor_refined	0.32
r_nbd_refined	0.224
r_symmetry_vdw_refined	0.223
r_chiral_restr	0.187
r_xyhbond_nbd_refined	0.164
r_bond_refined_d	0.025
r_gen_planes_refined	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1686
Nucleic Acid Atoms
Solvent Atoms	92
Heterogen Atoms

Software

Software
Software Name	Purpose
SCALA	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
ADSC	data collection
CCP4	data scaling
SnB	phasing
SHARP	phasing

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.