X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.4290100MM SODIUM CACODYLATE (PH 6.4), 12.5% PEG 2000 MONOMETHYLETHER, 20% GLYCEROL, 1% CIS-INOSITOL, 3% PEG 200, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
4.6573.54

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 171.55α = 90
b = 171.55β = 90
c = 87.65γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH1998-08-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I711MAX III711

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
12.4542.399.30.078176.45374943.12
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)
12.452.592.20.3343.1

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 DIFFRACTIONTHROUGHOUT2.542.350668230999.50.2210.2210.271RANDOM65.4
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]
-13.782.99-13.7827.55
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d28.3
c_scangle_it9.26
c_scbond_it7.88
c_mcangle_it6.6
c_mcbond_it5.44
c_angle_deg2.7
c_improper_angle_d1.72
c_bond_d0.026
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d28.3
c_scangle_it9.26
c_scbond_it7.88
c_mcangle_it6.6
c_mcbond_it5.44
c_angle_deg2.7
c_improper_angle_d1.72
c_bond_d0.026
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5524
Nucleic Acid Atoms
Solvent Atoms244
Heterogen Atoms309

Software

Software
Software NamePurpose
MAR345data collection
XDSdata reduction
SOLVEphasing
CNSrefinement
XDSdata scaling