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 = 57.56α = 90
b = 57.56β = 90
c = 183.45γ = 90
Symmetry
Space GroupI 41 2 2

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
11.745.861000.210.220.0630.9979.111.717537
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)
11.71.731001.841.9220.5490.3811.7

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 REPLACEMENTTHROUGHOUT2QCB1.741.951655095699.920.19360.19190.2241RANDOM20.95
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]
-0.56-0.561.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.941
r_dihedral_angle_4_deg19.118
r_dihedral_angle_3_deg13.985
r_dihedral_angle_1_deg8.152
r_angle_other_deg2.96
r_angle_refined_deg2.685
r_chiral_restr0.072
r_bond_other_d0.038
r_gen_planes_other0.018
r_bond_refined_d0.013
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.941
r_dihedral_angle_4_deg19.118
r_dihedral_angle_3_deg13.985
r_dihedral_angle_1_deg8.152
r_angle_other_deg2.96
r_angle_refined_deg2.685
r_chiral_restr0.072
r_bond_other_d0.038
r_gen_planes_other0.018
r_bond_refined_d0.013
r_gen_planes_refined0.011
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms928
Nucleic Acid Atoms
Solvent Atoms70
Heterogen Atoms42

Software

Software
Software NamePurpose
Aimlessdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
iMOSFLMdata reduction
PHASERphasing