X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1BATCH MODE2940.1 M Tris-Hcl, 1 mM EDTA, pH 9 2.3 M Ammonium Sulfate
Crystal Properties
Matthews coefficientSolvent content
3.160.26

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.229α = 90
b = 90.229β = 90
c = 45.22γ = 120
Symmetry
Space GroupP 6

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2013-08-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R1.54178

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
11.85391000.0720.0730.0160.99941.721.618133
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)
11.851.891000.1130.1160.0250.99721.2

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 REPLACEMENTTHROUGHOUT1.85391720492699.970.15020.14830.1872RANDOM16.61
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]
0.060.060.06-0.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.528
r_dihedral_angle_4_deg19.725
r_dihedral_angle_3_deg14.37
r_dihedral_angle_1_deg5.162
r_angle_refined_deg2.168
r_angle_other_deg0.989
r_chiral_restr0.161
r_bond_refined_d0.021
r_gen_planes_refined0.012
r_gen_planes_other0.007
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.528
r_dihedral_angle_4_deg19.725
r_dihedral_angle_3_deg14.37
r_dihedral_angle_1_deg5.162
r_angle_refined_deg2.168
r_angle_other_deg0.989
r_chiral_restr0.161
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 Atoms1212
Nucleic Acid Atoms
Solvent Atoms148
Heterogen Atoms88

Software

Software
Software NamePurpose
Aimlessdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction