X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52910.2 M Ammonium Sulfate, 0.1 M Tris pH 8.5, 18% w/v PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.4249.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 75.179α = 90
b = 98.693β = 90
c = 207.483γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2012-09-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U0.9537SSRFBL17U

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
12.0748.198.90.11910.74943642
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)
12.072.1998.90.7092.2

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 DIFFRACTIONTHROUGHOUT2.0744.5689629473098.810.20050.19810.244RANDOM28.571
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]
0.06-0.140.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.541
r_dihedral_angle_4_deg18.605
r_dihedral_angle_3_deg14.628
r_dihedral_angle_1_deg6.154
r_mcangle_it2.267
r_mcbond_it1.459
r_mcbond_other1.459
r_angle_refined_deg1.381
r_angle_other_deg0.782
r_chiral_restr0.077
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.541
r_dihedral_angle_4_deg18.605
r_dihedral_angle_3_deg14.628
r_dihedral_angle_1_deg6.154
r_mcangle_it2.267
r_mcbond_it1.459
r_mcbond_other1.459
r_angle_refined_deg1.381
r_angle_other_deg0.782
r_chiral_restr0.077
r_bond_refined_d0.01
r_bond_other_d0.006
r_gen_planes_refined0.006
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11178
Nucleic Acid Atoms
Solvent Atoms505
Heterogen Atoms126

Software

Software
Software NamePurpose
Aimlessdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction