X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1hanging drop7.5298PEG4000 Glycerol MgCl NH2SO4, pH 7.5, hanging drop, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.2745.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.52α = 90
b = 149.06β = 90
c = 79.61γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray113IMAGE PLATERIGAKU RAXIS IV++2007-05-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

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
11.412096.20.03721.14.1858216
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)
11.411.4684.60.3153.42.945063

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 REPLACEMENTTHROUGHOUT1.412058214296396.160.2160.2150.237RANDOM16.384
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]
-0.030.29-0.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.89
r_dihedral_angle_4_deg16.801
r_dihedral_angle_3_deg12.917
r_dihedral_angle_1_deg6.15
r_scangle_it2.542
r_scbond_it1.672
r_angle_refined_deg1.232
r_mcangle_it1.154
r_mcbond_it0.712
r_nbtor_refined0.316
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.89
r_dihedral_angle_4_deg16.801
r_dihedral_angle_3_deg12.917
r_dihedral_angle_1_deg6.15
r_scangle_it2.542
r_scbond_it1.672
r_angle_refined_deg1.232
r_mcangle_it1.154
r_mcbond_it0.712
r_nbtor_refined0.316
r_nbd_refined0.208
r_symmetry_vdw_refined0.185
r_xyhbond_nbd_refined0.138
r_symmetry_hbond_refined0.098
r_chiral_restr0.085
r_bond_refined_d0.008
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2338
Nucleic Acid Atoms
Solvent Atoms237
Heterogen Atoms28

Software

Software
Software NamePurpose
d*TREKdata scaling
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction
d*TREKdata reduction