X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP829820 MM TRIS, 15% PEG3350, 60 MM SODIUM CHLORIDE, 5 MM CALCIUM CHLORIDE, 4% GLYCEROL, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.6553.63

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.397α = 90
b = 56.397β = 90
c = 288.776γ = 120
Symmetry
Space GroupP 31

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray193CCDRAYONIX MX225HE2013-10-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 31-IDAPS31-ID

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
12.25099.80.1411.345.852026
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)
12.22.2899.80.833.16.8

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 REPLACEMENTTHROUGHOUT2.220.2349297264999.80.2010.1990.25RANDOM44.31
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]
0.020.020.02-0.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.113
r_dihedral_angle_4_deg17.161
r_dihedral_angle_3_deg14.882
r_dihedral_angle_1_deg5.574
r_long_range_B_refined5.088
r_long_range_B_other5.081
r_scangle_other3.099
r_mcangle_other2.395
r_mcangle_it2.254
r_scbond_other1.906
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.113
r_dihedral_angle_4_deg17.161
r_dihedral_angle_3_deg14.882
r_dihedral_angle_1_deg5.574
r_long_range_B_refined5.088
r_long_range_B_other5.081
r_scangle_other3.099
r_mcangle_other2.395
r_mcangle_it2.254
r_scbond_other1.906
r_scbond_it1.701
r_mcbond_it1.392
r_mcbond_other1.391
r_angle_refined_deg1.294
r_angle_other_deg0.861
r_chiral_restr0.073
r_bond_refined_d0.008
r_gen_planes_refined0.005
r_gen_planes_other0.003
r_bond_other_d0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5504
Nucleic Acid Atoms1225
Solvent Atoms157
Heterogen Atoms54

Software

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