X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ZUD 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.629835%(w/v)pentaerythritol ethoxylate 270, 200mM ammonium sulfate, 100mM sodium acetate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, 298K
Crystal Properties
Matthews coefficientSolvent content
2.6453.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 84.92α = 90
b = 84.92β = 90
c = 120.6γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2013-06-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.000SLSX10SA

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
11.8501000.07418.7110.145607-334.573
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.821000.5840.6164.21

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 REPLACEMENTTHROUGHOUT1ZUD1.846.6345604232099.980.1950.19340.225RANDOM30.475
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]
0.220.22-0.45
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.568
r_dihedral_angle_4_deg25.952
r_dihedral_angle_3_deg17.729
r_dihedral_angle_1_deg7.222
r_scbond_it4.18
r_mcangle_it3.909
r_mcbond_it3.008
r_angle_refined_deg2.731
r_chiral_restr0.197
r_bond_refined_d0.029
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.568
r_dihedral_angle_4_deg25.952
r_dihedral_angle_3_deg17.729
r_dihedral_angle_1_deg7.222
r_scbond_it4.18
r_mcangle_it3.909
r_mcbond_it3.008
r_angle_refined_deg2.731
r_chiral_restr0.197
r_bond_refined_d0.029
r_gen_planes_refined0.017
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3048
Nucleic Acid Atoms
Solvent Atoms220
Heterogen Atoms72

Software

Software
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata scaling
XDSdata reduction
MOLREPphasing