3LHC

Crystal structure of cyanovirin-n swapping domain b mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1629520 MILI MOLAR SODIUM PHOSPHATE, 50 MILI MOLAR POTASSIUM PHOSPHATE, 20% POLYETHYLENE GLYCOL 8000, 0.01 % SODIUM AZIDE, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295 K
Crystal Properties
Matthews coefficientSolvent content
2.349

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.14α = 90
b = 47.14β = 90
c = 78.39γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATERIGAKUHF VARIMAX2008-07-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E SUPERBRIGHT

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
11.3436.2199.30.09147.82307616.9
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)
1.341.3996.40.342.15.6

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2EZM1.3436.2121667215892.90.1990.1990.221RANDOM15.3
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]
0.880.88-1.76
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d27.2
c_improper_angle_d4.06
c_scangle_it2.72
c_scbond_it1.88
c_mcangle_it1.64
c_angle_deg1.2
c_mcbond_it1.14
c_bond_d0.008
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d27.2
c_improper_angle_d4.06
c_scangle_it2.72
c_scbond_it1.88
c_mcangle_it1.64
c_angle_deg1.2
c_mcbond_it1.14
c_bond_d0.008
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 Atoms742
Nucleic Acid Atoms
Solvent Atoms120
Heterogen Atoms17

Software

Software
Software NamePurpose
PHASERphasing
CNSrefinement
d*TREKdata reduction
d*TREKdata scaling