X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1620% PEG6000, 10% ETHYLENE GLYCOL, 0.1 M MES PH 6.0, 0.1 M MGCL2
Crystal Properties
Matthews coefficientSolvent content
2.652

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.94α = 90
b = 75.3β = 90
c = 189.57γ = 90
Symmetry
Space GroupP 2 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1002014-01-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I03DiamondI03

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
11.7548.499.50.0710.64.172706
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)
11.751.7899.40.771.84.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTNONE1.7594.7868544283997.60.198120.196850.22815RANDOM30.735
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]
-1.510.550.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.929
r_dihedral_angle_4_deg22.591
r_dihedral_angle_3_deg13.632
r_dihedral_angle_1_deg5.279
r_mcangle_it1.804
r_angle_refined_deg1.351
r_scbond_it1.327
r_mcbond_it1.061
r_mcbond_other1.061
r_angle_other_deg0.991
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.929
r_dihedral_angle_4_deg22.591
r_dihedral_angle_3_deg13.632
r_dihedral_angle_1_deg5.279
r_mcangle_it1.804
r_angle_refined_deg1.351
r_scbond_it1.327
r_mcbond_it1.061
r_mcbond_other1.061
r_angle_other_deg0.991
r_chiral_restr0.078
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.004
r_gen_planes_other0.004
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_it
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 Atoms4448
Nucleic Acid Atoms
Solvent Atoms508
Heterogen Atoms46

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing