X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8293Drop contained 1 ul 10 mg/ml LOX in 50 mM potassium phosphate pH 7.0 and 1 ul well. Well contained 50 mM pyruvate, 50 mM Tris (pH 8.0) and 30% PEG, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.0640.31

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 122.593α = 90
b = 124.355β = 124.29
c = 106.885γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2011-07-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-10.98SSRLBL7-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.659998.226.43.7157961155981
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.651.6895.10.3714.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.6510155981147348779197.710.153360.151970.17956RANDOM14.313
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]
0.03-0.01-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.502
r_dihedral_angle_3_deg12.659
r_dihedral_angle_4_deg12.232
r_dihedral_angle_1_deg5.75
r_long_range_B_refined3.672
r_long_range_B_other3.672
r_scangle_other2.499
r_scbond_it1.594
r_scbond_other1.594
r_angle_refined_deg1.538
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.502
r_dihedral_angle_3_deg12.659
r_dihedral_angle_4_deg12.232
r_dihedral_angle_1_deg5.75
r_long_range_B_refined3.672
r_long_range_B_other3.672
r_scangle_other2.499
r_scbond_it1.594
r_scbond_other1.594
r_angle_refined_deg1.538
r_mcangle_it1.412
r_mcangle_other1.412
r_mcbond_it0.943
r_mcbond_other0.943
r_angle_other_deg0.857
r_chiral_restr0.098
r_bond_refined_d0.013
r_gen_planes_refined0.008
r_bond_other_d0.003
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11185
Nucleic Acid Atoms
Solvent Atoms920
Heterogen Atoms160

Software

Software
Software NamePurpose
HKL-2000data collection
PHASERphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling