X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2940.1 M Tris-HCl, 1 mM EDTA, pH 9 2.5 M Ammonium Sulfate
Crystal Properties
Matthews coefficientSolvent content
3.160.29

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.388α = 90
b = 90.388β = 90
c = 45.244γ = 120
Symmetry
Space GroupP 6

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 200K2013-11-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.54178

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.815099.90.0680.070.01741.816.819390
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.811.841000.1160.1210.0340.99512.6

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.81321820097998.740.16170.15950.2009RANDOM22.987
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]
0.030.030.03-0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.818
r_dihedral_angle_4_deg25.44
r_dihedral_angle_3_deg15.034
r_dihedral_angle_1_deg5.003
r_angle_refined_deg2.135
r_angle_other_deg0.962
r_chiral_restr0.158
r_bond_refined_d0.021
r_gen_planes_refined0.012
r_gen_planes_other0.007
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.818
r_dihedral_angle_4_deg25.44
r_dihedral_angle_3_deg15.034
r_dihedral_angle_1_deg5.003
r_angle_refined_deg2.135
r_angle_other_deg0.962
r_chiral_restr0.158
r_bond_refined_d0.021
r_gen_planes_refined0.012
r_gen_planes_other0.007
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1215
Nucleic Acid Atoms
Solvent Atoms94
Heterogen Atoms95

Software

Software
Software NamePurpose
HKL-3000data collection
HKL-3000data scaling
REFMACrefinement
PDB_EXTRACTdata extraction
HKLdata scaling