X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION29230%PEG3350 0.1M HEPES
Crystal Properties
Matthews coefficientSolvent content
2.244.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.125α = 90
b = 80.968β = 98.33
c = 103.214γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray193PIXELDECTRIS PILATUS3 6M2012-07-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.97945SSRLBL11-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)Rrim I (All)Rpim I (All)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
11.94738.65197.80.0460.0550.02916.63.49111591115
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Rrim I (All)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.952.0595.90.4910.4910.5830.311.63.4

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 DIFFRACTIONTHROUGHOUT1.9550.0189141183097.90.16750.16650.2151RANDOM37.916
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]
-1.27-1.472.2-0.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.653
r_dihedral_angle_4_deg21.211
r_dihedral_angle_3_deg12.758
r_dihedral_angle_1_deg5.713
r_angle_refined_deg1.509
r_angle_other_deg0.976
r_chiral_restr0.172
r_gen_planes_refined0.021
r_gen_planes_other0.017
r_bond_refined_d0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.653
r_dihedral_angle_4_deg21.211
r_dihedral_angle_3_deg12.758
r_dihedral_angle_1_deg5.713
r_angle_refined_deg1.509
r_angle_other_deg0.976
r_chiral_restr0.172
r_gen_planes_refined0.021
r_gen_planes_other0.017
r_bond_refined_d0.01
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10065
Nucleic Acid Atoms
Solvent Atoms721
Heterogen Atoms334

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
PHASERphasing