X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2QCB 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP429526 mg/mL 2.0 M ammonium sulfate, 0.1 M sodium acetate pH 4
Crystal Properties
Matthews coefficientSolvent content
2.2946.37

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 192.268α = 90
b = 57.56β = 107.42
c = 57.56γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2019-03-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.21ALS5.0.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
11.945.8697.10.1450.1720.0910.996.33.345992
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)
11.91.9496.30.8230.9980.5550.4673

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 REPLACEMENTTHROUGHOUT2QCB1.941.9543813216096.650.19280.19030.245RANDOM21.614
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]
1.390.41-1.39-0.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.647
r_dihedral_angle_4_deg14.731
r_dihedral_angle_3_deg13.612
r_dihedral_angle_1_deg8.172
r_angle_other_deg2.961
r_angle_refined_deg2.705
r_chiral_restr0.067
r_bond_other_d0.038
r_gen_planes_other0.013
r_bond_refined_d0.012
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.647
r_dihedral_angle_4_deg14.731
r_dihedral_angle_3_deg13.612
r_dihedral_angle_1_deg8.172
r_angle_other_deg2.961
r_angle_refined_deg2.705
r_chiral_restr0.067
r_bond_other_d0.038
r_gen_planes_other0.013
r_bond_refined_d0.012
r_gen_planes_refined0.009
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3652
Nucleic Acid Atoms
Solvent Atoms272
Heterogen Atoms148

Software

Software
Software NamePurpose
Aimlessdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
iMOSFLMdata reduction
PHASERphasing