X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1BATCH MODE6.8277PEG 4000, Sodium phosphate
Crystal Properties
Matthews coefficientSolvent content
4.0369.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 181.938α = 90
b = 204.4β = 90
c = 177.896γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray50CCDRAYONIX MX225HE2010-04-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL44XU0.9SPring-8BL44XU

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
11.52001000.10732.714.91041861
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.51.521003.914.8

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 REPLACEMENTTHROUGHOUT1.5409760205165498.330.149980.14880.1719RANDOM38.012
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]
-0.522.77-2.25
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.982
r_sphericity_bonded22.194
r_dihedral_angle_4_deg15.933
r_dihedral_angle_3_deg15.175
r_long_range_B_refined10.915
r_rigid_bond_restr10.415
r_dihedral_angle_1_deg6.509
r_scbond_it6.302
r_mcangle_it4.834
r_mcbond_it3.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.982
r_sphericity_bonded22.194
r_dihedral_angle_4_deg15.933
r_dihedral_angle_3_deg15.175
r_long_range_B_refined10.915
r_rigid_bond_restr10.415
r_dihedral_angle_1_deg6.509
r_scbond_it6.302
r_mcangle_it4.834
r_mcbond_it3.65
r_angle_refined_deg3.569
r_chiral_restr0.278
r_bond_refined_d0.04
r_gen_planes_refined0.028
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other
r_sphericity_free
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms28506
Nucleic Acid Atoms
Solvent Atoms3599
Heterogen Atoms2230

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata processing
SCALEPACKdata scaling