X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2B7O 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.7277100 mM Tris/bicine buffer 13% MPD 13% PEG 1000 13% PEG 3350 2% triethylene glycol 200 uM PEP 100 uM MnCl2
Crystal Properties
Matthews coefficientSolvent content
4.6673.63

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 109.844α = 90
b = 109.844β = 90
c = 279.304γ = 120
Symmetry
Space GroupP 62 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2014-05-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.97625ESRFID29

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
12.4595.1398.90.09914.0212.8636845
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.452.687.42.950.6410.46

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 REPLACEMENTTHROUGHOUT2B7O2.452034813188497.620.243530.243030.25244RANDOM111.803
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]
3.851.923.85-12.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.245
r_dihedral_angle_3_deg16.276
r_dihedral_angle_4_deg11.068
r_long_range_B_refined8.835
r_long_range_B_other8.835
r_mcangle_it5.976
r_mcangle_other5.976
r_dihedral_angle_1_deg5.822
r_scangle_other5.285
r_mcbond_it3.651
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3472
Nucleic Acid Atoms
Solvent Atoms21
Heterogen Atoms60

Software

Software
Software NamePurpose
REFMACrefinement
PHASESphasing
Aimlessdata scaling
XDSdata scaling
XDSdata reduction