X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2B2XPDB entry 2B2X

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP3.52932M ammonium sulfate, 0.1M sodium acetate pH 3.5 and 0.1M TCEP, vapor diffusion, hanging drop, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.6753.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.632α = 90
b = 90.632β = 90
c = 215.041γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATEMAR scanner 345 mm plate2006-12-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 31-ID0.97961APS31-ID

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
13.2501000.2213.517.89320925822
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)
3.23.311000.57117.2888

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 2B2X3.244.349331925744299.910.1980.1940.29RANDOM18.413
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]
-0.11-0.05-0.110.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.146
r_dihedral_angle_4_deg24.045
r_dihedral_angle_3_deg23.627
r_dihedral_angle_1_deg8.9
r_scangle_it3.555
r_angle_refined_deg2.381
r_scbond_it2.109
r_mcangle_it1.451
r_mcbond_it0.741
r_chiral_restr0.135
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.146
r_dihedral_angle_4_deg24.045
r_dihedral_angle_3_deg23.627
r_dihedral_angle_1_deg8.9
r_scangle_it3.555
r_angle_refined_deg2.381
r_scbond_it2.109
r_mcangle_it1.451
r_mcbond_it0.741
r_chiral_restr0.135
r_bond_refined_d0.023
r_gen_planes_refined0.009
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3251
Nucleic Acid Atoms
Solvent Atoms38
Heterogen Atoms20

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data collection