X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.529820%(w/v)PEG3000, 200mM sodium chloride, 100mM HEPES-NaOH, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
1.8734.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.01α = 90
b = 72.73β = 102.61
c = 45.63γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2011-12-11MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.972, 0.9791, 0.9798SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.155096.30.04412.84357849-316.887
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.151.2585.40.3760.4672.99

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.437.9852380266592.810.1510.14890.1903RANDOM14.399
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]
0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.588
r_dihedral_angle_4_deg25.48
r_dihedral_angle_3_deg14.168
r_dihedral_angle_1_deg6.239
r_scbond_it2.554
r_angle_refined_deg2.449
r_mcangle_it1.458
r_mcbond_it1.037
r_chiral_restr0.184
r_bond_refined_d0.026
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.588
r_dihedral_angle_4_deg25.48
r_dihedral_angle_3_deg14.168
r_dihedral_angle_1_deg6.239
r_scbond_it2.554
r_angle_refined_deg2.449
r_mcangle_it1.458
r_mcbond_it1.037
r_chiral_restr0.184
r_bond_refined_d0.026
r_gen_planes_refined0.013
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2668
Nucleic Acid Atoms
Solvent Atoms357
Heterogen Atoms

Software

Software
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata scaling
XDSdata reduction
SHARPphasing