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, PH 8.5
Crystal Properties
Matthews coefficientSolvent content
2.4249.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.14α = 90
b = 97.85β = 90
c = 118.45γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 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)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
11.845.2298.10.05913.384.648398

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 REPLACEMENTTHROUGHOUT3U9H1.845.2245978242098.140.174450.173110.19998RANDOM35.348
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]
0.46-1.661.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.101
r_dihedral_angle_4_deg15.171
r_dihedral_angle_3_deg12.79
r_long_range_B_refined7.185
r_long_range_B_other7.184
r_dihedral_angle_1_deg6.294
r_scangle_other5.429
r_mcangle_it3.647
r_mcangle_other3.647
r_scbond_it3.398
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.101
r_dihedral_angle_4_deg15.171
r_dihedral_angle_3_deg12.79
r_long_range_B_refined7.185
r_long_range_B_other7.184
r_dihedral_angle_1_deg6.294
r_scangle_other5.429
r_mcangle_it3.647
r_mcangle_other3.647
r_scbond_it3.398
r_scbond_other3.398
r_mcbond_it2.554
r_mcbond_other2.554
r_angle_refined_deg1.524
r_angle_other_deg0.946
r_chiral_restr0.088
r_bond_refined_d0.013
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 Atoms3348
Nucleic Acid Atoms
Solvent Atoms192
Heterogen Atoms68

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing