X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.3277PEG-400, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
3.9368.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 125.02α = 90
b = 131.639β = 90
c = 176.802γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2005-10-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 5ID-B1APS5ID-B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
122096.120.0614.84.5192300184839
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)
122.05197.40.3993.84.413648

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT220192300184839378096.120.213930.213930.213550.23242RANDOM36.504
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]
-2.40.182.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.691
r_scangle_it2.332
r_scbond_it1.503
r_angle_refined_deg1.253
r_mcangle_it0.941
r_mcbond_it0.499
r_symmetry_vdw_refined0.229
r_nbd_refined0.208
r_metal_ion_refined0.158
r_xyhbond_nbd_refined0.137
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.691
r_scangle_it2.332
r_scbond_it1.503
r_angle_refined_deg1.253
r_mcangle_it0.941
r_mcbond_it0.499
r_symmetry_vdw_refined0.229
r_nbd_refined0.208
r_metal_ion_refined0.158
r_xyhbond_nbd_refined0.137
r_chiral_restr0.095
r_symmetry_hbond_refined0.063
r_bond_refined_d0.013
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms12463
Nucleic Acid Atoms
Solvent Atoms503
Heterogen Atoms678

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
XDSdata scaling
PHASERphasing