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% PEG3350
Crystal Properties
Matthews coefficientSolvent content
2.4149

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.87α = 90
b = 97.61β = 90
c = 118.77γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 R CdTe 300K2014-11-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE MASSIF-10.96500ESRFMASSIF-1

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
11.7545.4499.712.984.653259

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 REPLACEMENTTHROUGHOUT3U9H1.7545.4450596266399.660.169740.168430.19425RANDOM31.951
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]
-0.12-1.611.72
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.598
r_dihedral_angle_4_deg17.935
r_dihedral_angle_3_deg11.917
r_dihedral_angle_1_deg6.223
r_long_range_B_refined6.209
r_long_range_B_other6.208
r_scangle_other4.611
r_mcangle_it3.183
r_mcangle_other3.182
r_scbond_it2.865
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.598
r_dihedral_angle_4_deg17.935
r_dihedral_angle_3_deg11.917
r_dihedral_angle_1_deg6.223
r_long_range_B_refined6.209
r_long_range_B_other6.208
r_scangle_other4.611
r_mcangle_it3.183
r_mcangle_other3.182
r_scbond_it2.865
r_scbond_other2.865
r_mcbond_other2.193
r_mcbond_it2.192
r_angle_refined_deg1.453
r_angle_other_deg0.922
r_chiral_restr0.083
r_bond_refined_d0.011
r_gen_planes_refined0.008
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 Atoms3349
Nucleic Acid Atoms
Solvent Atoms281
Heterogen Atoms70

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing