X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION5294100mM Bis-Tris pH 5.0, 23% PEG 3350, 200mM ammonium sulfate, vapor diffusion, temperature 294K
Crystal Properties
Matthews coefficientSolvent content
2.3246.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 84.584α = 90
b = 71.731β = 91.36
c = 132.885γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2008-11-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 31-ID0.97958APS31-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
1242.56399.10.0770.07712.85.510776610679626.4
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)
122.1197.80.3020.3024.55.415347

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT220107597106672541699.140.2290.2260.283RANDOM33.189
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]
0.07-0.62.03-2.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.446
r_dihedral_angle_4_deg26.491
r_dihedral_angle_3_deg14.271
r_dihedral_angle_1_deg5.563
r_scangle_it4.371
r_scbond_it2.637
r_mcangle_it1.474
r_angle_refined_deg1.467
r_mcbond_it0.849
r_chiral_restr0.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.446
r_dihedral_angle_4_deg26.491
r_dihedral_angle_3_deg14.271
r_dihedral_angle_1_deg5.563
r_scangle_it4.371
r_scbond_it2.637
r_mcangle_it1.474
r_angle_refined_deg1.467
r_mcbond_it0.849
r_chiral_restr0.1
r_bond_refined_d0.017
r_gen_planes_refined0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10370
Nucleic Acid Atoms
Solvent Atoms683
Heterogen Atoms26

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MAR345data collection
MOSFLMdata reduction
SHELXCDphasing
SHELXEmodel building