X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2940.1 M Tris-HCl, 1 mM EDTA, pH 7.4 2.56 M Ammonium Sulfate
Crystal Properties
Matthews coefficientSolvent content
1.8433.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 34.84α = 90
b = 29.26β = 105.76
c = 64.06γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2012-06-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R1.54178

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)Rrim I (All)Rpim I (All)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
11.7861.65287.40.0320.0560.03414.72.21069510695
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Rrim I (All)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.781.8791.70.1230.1230.1830.1175.12

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 REPLACEMENTTHROUGHOUT1.7826.61017751286.820.17850.17510.2467RANDOM15.107
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]
0.050.20.7-0.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.159
r_dihedral_angle_4_deg22.339
r_dihedral_angle_3_deg13.556
r_dihedral_angle_1_deg5.375
r_angle_refined_deg2.032
r_chiral_restr0.156
r_bond_refined_d0.02
r_gen_planes_refined0.011
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1205
Nucleic Acid Atoms
Solvent Atoms98
Heterogen Atoms54

Software

Software
Software NamePurpose
CrystalCleardata collection
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction