Experiment: 2VJ2

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		8.5% (W/V) PEG4000, 100MM IMIDAZOLE -MALATE, PH7.0

Crystal Properties
Matthews coefficient	Solvent content
2.5	48

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 61	α = 90
b = 102.3	β = 114.3
c = 62.7	γ = 90

Symmetry
Space Group	C 1 2 1

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	ADSC CCD		2005-04-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	2.5	57.1	98.6	0.09	13.1	3.7		11962			43.8

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	2.5	2.74	98.6		0.42	3.3	3.7

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	SIRAS	THROUGHOUT	NONE	2.5	48.5	11961	584		0.221	0.221	0.22	0.239	RANDOM

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]

RMS Deviations
Key	Refinement Restraint Deviation
t_dihedral_angle_d	16.7
t_it	1.289
t_angle_deg	0.716
t_nbd	0.116
t_gen_planes	0.03
t_bond_d	0.007
t_trig_c_planes	0.001
t_incorr_chiral_ct
t_pseud_angle
t_omega_torsion

RMS Deviations
Key	Refinement Restraint Deviation
t_dihedral_angle_d	16.7
t_it	1.289
t_angle_deg	0.716
t_nbd	0.116
t_gen_planes	0.03
t_bond_d	0.007
t_trig_c_planes	0.001
t_incorr_chiral_ct
t_pseud_angle
t_omega_torsion
t_other_torsion
t_improper_torsion
t_chiral_improper_torsion
t_sum_occupancies
t_utility_distance
t_utility_angle
t_utility_torsion
t_ideal_dist_contact

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2299
Nucleic Acid Atoms
Solvent Atoms	208
Heterogen Atoms	9

Software

Software
Software Name	Purpose
BUSTER-TNT	model building
SCALA	data scaling
autoSHARP	phasing
SHARP-SOLOMON	phasing
DM	phasing
BUSTER-TNT	phasing
TNT	refinement

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.