X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7297100 mM Hepes buffer, 22% (v/v) PEG 4K, 5% (v/v) isopropanol , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 24K
Crystal Properties
Matthews coefficientSolvent content
1.9135.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 31.693α = 67.37
b = 33.859β = 87.37
c = 39.891γ = 65.26
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH2000-03-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-IDAPS17-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
11.48950.07214.667243636991110.5
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)
1.41.5950.074.3

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 DIFFRACTIONTHROUGHOUT1.47.99258962589690495.90.20.1640.1640.182EVERY NTH13.7
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]
0.87-1.350.090.381.03-1.25
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d26.5
c_scangle_it2.68
c_scbond_it2.09
c_angle_deg2
c_mcangle_it1.54
c_improper_angle_d1.42
c_mcbond_it1.07
c_bond_d0.022
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1315
Nucleic Acid Atoms
Solvent Atoms238
Heterogen Atoms10

Software

Software
Software NamePurpose
PHASESphasing
CNSrefinement
X-GENdata reduction
X-GENdata scaling