X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3OV6PDB ENTRY 3OV6

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP729325% PEG4000, 0.2 M imidazole-malate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.4950.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.84α = 90
b = 68.84β = 90
c = 200.039γ = 90
Symmetry
Space GroupP 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110PIXELDECTRIS PILATUS 6Mbent cylindrical mirror2013-09-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.9791ESRFID23-1

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
11.968.8499.90.10912.48.9390243898525.6
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)
11.9299.60.942.28.35533

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 3OV61.968.843902436945196599.850.213530.213530.211790.24736RANDOM42.779
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]
1.181.18-2.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.535
r_dihedral_angle_4_deg19.037
r_dihedral_angle_3_deg13.672
r_long_range_B_other8.495
r_long_range_B_refined8.475
r_dihedral_angle_1_deg6.564
r_scangle_other6.357
r_mcangle_it4.599
r_mcangle_other4.599
r_scbond_it4.198
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.535
r_dihedral_angle_4_deg19.037
r_dihedral_angle_3_deg13.672
r_long_range_B_other8.495
r_long_range_B_refined8.475
r_dihedral_angle_1_deg6.564
r_scangle_other6.357
r_mcangle_it4.599
r_mcangle_other4.599
r_scbond_it4.198
r_scbond_other4.197
r_mcbond_it3.14
r_mcbond_other3.14
r_angle_other_deg2.157
r_angle_refined_deg1.402
r_chiral_restr0.111
r_bond_refined_d0.013
r_gen_planes_refined0.006
r_gen_planes_other0.006
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3297
Nucleic Acid Atoms
Solvent Atoms168
Heterogen Atoms

Software

Software
Software NamePurpose
MxCuBEdata collection
BALBESphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling