X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
13.25ROOM TEMPERATURE, PH 3.25. SYNTHETIC MOTHER LIQUOR OF 50% SATURATED AMMONIUM SULFATE, 50% 1 M POTASSIUM ACETATE, 170 MM 2-IMINOBIOTIN, PH ADJUSTED TO 3.25
Crystal Properties
Matthews coefficientSolvent content
2.121.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.97α = 90
b = 105.4β = 90
c = 47.53γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayIMAGE PLATERIGAKU RAXIS IVM
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1

Data Collection

Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.51.5727.32.6

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION1.57.52.224813650.2060.2060.243
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
KeyRefinement Restraint Deviation
x_dihedral_angle_d27.3
x_angle_deg4.2
x_bond_d0.018
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d27.3
x_angle_deg4.2
x_bond_d0.018
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d
x_improper_angle_d_na
x_improper_angle_d_prot
x_mcbond_it
x_mcangle_it
x_scbond_it
x_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1819
Nucleic Acid Atoms
Solvent Atoms133
Heterogen Atoms32

Software

Software
Software NamePurpose
X-PLORmodel building
X-PLORrefinement
bioteXdata reduction
X-PLORphasing