X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72880.1M HEPES, PH 7.0, 0.8M NACL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 288K
Crystal Properties
Matthews coefficientSolvent content
2.4850.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.151α = 90
b = 51.151β = 90
c = 186.786γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2010-08-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.97921APS19-ID

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
11.92095.50.0718.119705
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)
11.91.9788.80.3134

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.919.761969910061000.1980.1960.20.2440.24RANDOM25.68
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]
0.460.46-0.93
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.435
r_dihedral_angle_4_deg20.644
r_dihedral_angle_3_deg17.086
r_scangle_it6.208
r_dihedral_angle_1_deg6.084
r_scbond_it3.696
r_mcangle_it2.374
r_angle_refined_deg1.847
r_mcbond_it1.315
r_chiral_restr0.155
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1568
Nucleic Acid Atoms
Solvent Atoms133
Heterogen Atoms3

Software

Software
Software NamePurpose
HKL-3000data collection
SHELXmodel building
REFMACrefinement
HKL-3000data reduction
SCALEPACKdata scaling
SHELXphasing