X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP929317% PEG3350, 1.6 M LiCl, 0.1 M Tris, pH 9.0, vapor diffusion, hanging drop, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1442.42

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 93.66α = 90
b = 133.02β = 109.59
c = 122.59γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMarmosaicmirrors2009-12-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCLSI BEAMLINE 08ID-10.97934CLSI08ID-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.4828.5591.80.0818.43.142995842995822
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.481.5679.70.4830.4831.62.754412

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.4828.554299584297892150791.70.14510.14510.14340.1775RANDOM14.4252
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]
-0.180.4-0.480.93
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.801
r_dihedral_angle_4_deg14.016
r_dihedral_angle_3_deg13.83
r_dihedral_angle_1_deg6.416
r_scangle_it4.23
r_scbond_it2.838
r_angle_refined_deg2.357
r_mcangle_it1.921
r_mcbond_it1.239
r_chiral_restr0.226
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.801
r_dihedral_angle_4_deg14.016
r_dihedral_angle_3_deg13.83
r_dihedral_angle_1_deg6.416
r_scangle_it4.23
r_scbond_it2.838
r_angle_refined_deg2.357
r_mcangle_it1.921
r_mcbond_it1.239
r_chiral_restr0.226
r_bond_refined_d0.029
r_gen_planes_refined0.015
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms22936
Nucleic Acid Atoms
Solvent Atoms3496
Heterogen Atoms356

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MxDCdata collection
MOSFLMdata reduction
REFMACphasing