X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.529816-20% PEG3350, 0.2M NH4Cl, 0.1M sodium cacodylate. Microseeded using parent crystals grown with the supplementation of 4% sucrose, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.448.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80.23α = 90
b = 122.7β = 90
c = 132.66γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray2006-08-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.9785646APS19-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
11.5590.1799.70.06217.95189118-326.758
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)
11.551.5999.80.4853.33

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.690.17172070861699.740.17180.17020.2019RANDOM21.1938
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]
0.64-0.55-0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.976
r_dihedral_angle_4_deg17.357
r_dihedral_angle_3_deg13.982
r_dihedral_angle_1_deg6.437
r_scangle_it4.733
r_scbond_it3.123
r_mcangle_it2.184
r_angle_refined_deg2.122
r_mcbond_it1.401
r_angle_other_deg1.123
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.976
r_dihedral_angle_4_deg17.357
r_dihedral_angle_3_deg13.982
r_dihedral_angle_1_deg6.437
r_scangle_it4.733
r_scbond_it3.123
r_mcangle_it2.184
r_angle_refined_deg2.122
r_mcbond_it1.401
r_angle_other_deg1.123
r_mcbond_other0.469
r_chiral_restr0.146
r_bond_refined_d0.027
r_gen_planes_refined0.013
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9452
Nucleic Acid Atoms
Solvent Atoms1039
Heterogen Atoms7

Software

Software
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
PHASERphasing