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
3.1160.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.399α = 90
b = 90.399β = 90
c = 45.271γ = 120
Symmetry
Space GroupP 6

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 200K2013-11-11MSINGLE 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
11.785099.50.0520.0560.02131.7720332
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)
11.781.8191.90.0770.0870.040.9934.4

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.7832.0119272104099.60.14910.14790.1714RANDOM15.218
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]
0.080.080.08-0.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.343
r_dihedral_angle_3_deg13.991
r_dihedral_angle_4_deg12.508
r_dihedral_angle_1_deg5.091
r_angle_refined_deg2.39
r_angle_other_deg1.029
r_chiral_restr0.195
r_bond_refined_d0.024
r_gen_planes_refined0.013
r_gen_planes_other0.006
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.343
r_dihedral_angle_3_deg13.991
r_dihedral_angle_4_deg12.508
r_dihedral_angle_1_deg5.091
r_angle_refined_deg2.39
r_angle_other_deg1.029
r_chiral_restr0.195
r_bond_refined_d0.024
r_gen_planes_refined0.013
r_gen_planes_other0.006
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1212
Nucleic Acid Atoms
Solvent Atoms201
Heterogen Atoms79

Software

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