X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72932.2M Ammonium Sulfate, 10mM EDTA, 5-10% glycerol, 0.1M HEPES, pH 7.0., VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.9157.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 122.982α = 90
b = 122.982β = 90
c = 47.505γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CCDADSC QUANTUM 42009-10-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.21.0ALS5.0.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (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
11.925099.60.077153.3316713167111
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.921.9899.90.522.13.2

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.92503005930059160099.540.173760.173760.171670.21289RANDOM24.159
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]
0.60.30.6-0.9
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.72
r_dihedral_angle_4_deg20.692
r_dihedral_angle_3_deg14.095
r_dihedral_angle_1_deg6.604
r_scangle_it5.99
r_scbond_it3.833
r_mcangle_it2.571
r_angle_refined_deg2.226
r_mcbond_it1.506
r_chiral_restr0.171
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.72
r_dihedral_angle_4_deg20.692
r_dihedral_angle_3_deg14.095
r_dihedral_angle_1_deg6.604
r_scangle_it5.99
r_scbond_it3.833
r_mcangle_it2.571
r_angle_refined_deg2.226
r_mcbond_it1.506
r_chiral_restr0.171
r_bond_refined_d0.028
r_gen_planes_refined0.012
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2269
Nucleic Acid Atoms
Solvent Atoms205
Heterogen Atoms88

Software

Software
Software NamePurpose
HKL-2000data collection
REFMACrefinement
ARPmodel building
WARPmodel building
HKL-2000data reduction
HKL-2000data scaling
REFMACphasing