X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3U9H 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52770.2 M LISO4, 0.1 M TRIS HCL, 24/26 % PEG3350
Crystal Properties
Matthews coefficientSolvent content
2.4549.86

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.81α = 90
b = 98.54β = 90
c = 119.74γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2014-09-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.953723ESRFID23-1

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
11.5545.5699.70.06411.854.577683

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 REPLACEMENTTHROUGHOUT3U9H1.5545.5673797388599.70.17720.175950.20117RANDOM22.03
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]
-0.17-0.941.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.145
r_dihedral_angle_4_deg15.989
r_dihedral_angle_3_deg11.116
r_dihedral_angle_1_deg6.145
r_long_range_B_refined4.416
r_long_range_B_other4.416
r_scangle_other2.886
r_mcangle_it1.97
r_mcangle_other1.97
r_scbond_it1.78
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.145
r_dihedral_angle_4_deg15.989
r_dihedral_angle_3_deg11.116
r_dihedral_angle_1_deg6.145
r_long_range_B_refined4.416
r_long_range_B_other4.416
r_scangle_other2.886
r_mcangle_it1.97
r_mcangle_other1.97
r_scbond_it1.78
r_scbond_other1.78
r_angle_refined_deg1.392
r_mcbond_it1.237
r_mcbond_other1.234
r_angle_other_deg0.9
r_chiral_restr0.08
r_bond_refined_d0.009
r_gen_planes_refined0.007
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 Atoms3347
Nucleic Acid Atoms
Solvent Atoms407
Heterogen Atoms74

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing