X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1BATCH MODE298100 mM Tris pH 8.0, 300 mM NaCl
Crystal Properties
Matthews coefficientSolvent content
2.0339.39

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.88α = 90
b = 67.094β = 90
c = 113.492γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATERIGAKU RAXIS IV++2014-01-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.54

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
12.0943.7199.1114.544.529102

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 REPLACEMENTTHROUGHOUT2.0943.7129102156699.120.172650.169750.22601RANDOM27.691
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]
0.13-0.02-0.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.691
r_dihedral_angle_4_deg18.449
r_dihedral_angle_3_deg14.047
r_dihedral_angle_1_deg6.448
r_long_range_B_refined5.946
r_long_range_B_other5.905
r_scangle_other4.488
r_scbond_it2.968
r_scbond_other2.963
r_mcangle_other2.934
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.691
r_dihedral_angle_4_deg18.449
r_dihedral_angle_3_deg14.047
r_dihedral_angle_1_deg6.448
r_long_range_B_refined5.946
r_long_range_B_other5.905
r_scangle_other4.488
r_scbond_it2.968
r_scbond_other2.963
r_mcangle_other2.934
r_mcangle_it2.933
r_mcbond_it2.072
r_mcbond_other2.063
r_angle_refined_deg1.766
r_angle_other_deg1.041
r_chiral_restr0.104
r_bond_refined_d0.016
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4373
Nucleic Acid Atoms
Solvent Atoms216
Heterogen Atoms12

Software

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