X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.529120% PEG 8000, 0.2 M NaCl, 0.1 M HEPES pH7.5, 5% MPD
Crystal Properties
Matthews coefficientSolvent content
1.7429.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.723α = 90
b = 125.294β = 90
c = 29.546γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 X 6M2016-11-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.97914APS19-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
11.55099.80.0580.0610.0187.511.714247
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.51.5399.90.8570.9020.2780.89110.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.5501352571398.850.22760.22710.236RANDOM31.182
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]
2.06-0.89-1.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.066
r_dihedral_angle_4_deg13.907
r_dihedral_angle_3_deg11.168
r_dihedral_angle_1_deg5.914
r_angle_refined_deg1.426
r_angle_other_deg0.915
r_chiral_restr0.086
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.002
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.066
r_dihedral_angle_4_deg13.907
r_dihedral_angle_3_deg11.168
r_dihedral_angle_1_deg5.914
r_angle_refined_deg1.426
r_angle_other_deg0.915
r_chiral_restr0.086
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms653
Nucleic Acid Atoms
Solvent Atoms64
Heterogen Atoms3

Software

Software
Software NamePurpose
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
Arcimboldophasing
Cootmodel building
HKL-3000data reduction