X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1FCP 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.4100MM NA-CACODYLATE, PH 6.4, 12.5% PEG2000 MME, 20% GLYCEROL, 1% CIS-INOSITOL, 3% PEG200
Crystal Properties
Matthews coefficientSolvent content
4.6673.61

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-ray100AREA DETECTORMARRESEARCH1998-08-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I711MAX III711

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.453099.30.078176.45374942.3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.452.592.20.3342.23.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONOTHERTHROUGHOUT1FCP2.53050668230999.50.2420.2420.283RANDOM67.4
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]
-13.922.28-13.9227.85
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d26.4
c_scangle_it11.49
c_scbond_it10.04
c_mcangle_it9.02
c_mcbond_it7.32
c_angle_deg1.9
c_improper_angle_d0.84
c_bond_d0.007
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d26.4
c_scangle_it11.49
c_scbond_it10.04
c_mcangle_it9.02
c_mcbond_it7.32
c_angle_deg1.9
c_improper_angle_d0.84
c_bond_d0.007
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 Atoms5512
Nucleic Acid Atoms
Solvent Atoms99
Heterogen Atoms222

Software

Software
Software NamePurpose
XDSdata scaling
XSCALEdata scaling
CNSrefinement
XDSdata reduction
CNSphasing