X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3BIS 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP295.151.84 Na Formate
Crystal Properties
Matthews coefficientSolvent content
2.1442.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.004α = 90
b = 54.71β = 90
c = 84.907γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray193.15PIXELDECTRIS PILATUS 6M2015-06-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.10.91842BESSY14.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
11.842.451000.0650.99920.76.4511799
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.841000.3910.944.96.7700

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 REPLACEMENTTHROUGHOUT3BIS1.842.451121755999.920.15380.15250.1777RANDOM18.158
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]
-0.481.46-0.98
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.632
r_dihedral_angle_4_deg14.711
r_dihedral_angle_3_deg13.732
r_dihedral_angle_1_deg6.622
r_mcangle_it2.497
r_angle_refined_deg2.223
r_mcbond_other1.657
r_mcbond_it1.656
r_angle_other_deg1.043
r_chiral_restr0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.632
r_dihedral_angle_4_deg14.711
r_dihedral_angle_3_deg13.732
r_dihedral_angle_1_deg6.622
r_mcangle_it2.497
r_angle_refined_deg2.223
r_mcbond_other1.657
r_mcbond_it1.656
r_angle_other_deg1.043
r_chiral_restr0.18
r_bond_refined_d0.023
r_gen_planes_refined0.011
r_bond_other_d0.006
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms992
Nucleic Acid Atoms
Solvent Atoms78
Heterogen Atoms

Software

Software
Software NamePurpose
Aimlessdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction