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
2.4349.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.75α = 90
b = 98.4β = 90
c = 118.99γ = 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
11.545.4799.80.07710.695.284984

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 REPLACEMENTTHROUGHOUT3U9H1.545.4780734425099.790.179080.178210.1957RANDOM24.326
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]
-0.26-1.091.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.044
r_dihedral_angle_4_deg15.694
r_dihedral_angle_3_deg12.04
r_dihedral_angle_1_deg6.143
r_long_range_B_refined5.004
r_long_range_B_other5.004
r_scangle_other3.103
r_mcangle_it2.299
r_mcangle_other2.298
r_scbond_it1.939
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.044
r_dihedral_angle_4_deg15.694
r_dihedral_angle_3_deg12.04
r_dihedral_angle_1_deg6.143
r_long_range_B_refined5.004
r_long_range_B_other5.004
r_scangle_other3.103
r_mcangle_it2.299
r_mcangle_other2.298
r_scbond_it1.939
r_scbond_other1.939
r_mcbond_it1.437
r_mcbond_other1.437
r_angle_refined_deg1.36
r_angle_other_deg0.893
r_chiral_restr0.078
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 Atoms3356
Nucleic Acid Atoms
Solvent Atoms361
Heterogen Atoms74

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing