X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
172930.1 M HEPES PH 7, 24-28% PEG 3350, 0.2 M (NH4)2SO4, 20 DEGREES CELSIUS.
Crystal Properties
Matthews coefficientSolvent content
2.0138.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 114.232α = 90
b = 55.531β = 94.85
c = 67.975γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN A2002010-05-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E+ SUPERBRIGHT

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
11.9127.0699.90.0613.83.4330572
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)
11.912.0199.80.353.23.3

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 REPLACEMENTTHROUGHOUT1.9127.063138116751000.16660.165070.19551RANDOM37.212
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]
1.28-0.91-0.94-0.49
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.009
r_dihedral_angle_4_deg23.668
r_dihedral_angle_3_deg11.544
r_dihedral_angle_1_deg4.104
r_scangle_it2.285
r_scbond_it1.396
r_mcangle_it1.166
r_angle_refined_deg0.898
r_angle_other_deg0.78
r_mcbond_it0.602
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.009
r_dihedral_angle_4_deg23.668
r_dihedral_angle_3_deg11.544
r_dihedral_angle_1_deg4.104
r_scangle_it2.285
r_scbond_it1.396
r_mcangle_it1.166
r_angle_refined_deg0.898
r_angle_other_deg0.78
r_mcbond_it0.602
r_mcbond_other0.075
r_chiral_restr0.052
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2761
Nucleic Acid Atoms
Solvent Atoms342
Heterogen Atoms67

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling