1S3P

Crystal structure of rat alpha-parvalbumin S55D/E59D mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSIONVAPOR DIFFUSION
Crystal Properties
Matthews coefficientSolvent content
2.0640.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.47α = 90
b = 51.57β = 90
c = 30.75γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray173IMAGE PLATERIGAKU RAXIS IVosmic confocal2002-12-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
1226990.0550.0551567025694214.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
22.07980.140.14631236

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1rtp226.4694268198.90.1850.1810.1810.221RANDOM18.8
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]
-2.53.46-0.96
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d20.5
c_scangle_it2.91
c_scbond_it2.04
c_mcangle_it1.9
c_angle_deg1.5
c_mcbond_it1.31
c_improper_angle_d0.89
c_bond_d0.009
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d20.5
c_scangle_it2.91
c_scbond_it2.04
c_mcangle_it1.9
c_angle_deg1.5
c_mcbond_it1.31
c_improper_angle_d0.89
c_bond_d0.009
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 Atoms829
Nucleic Acid Atoms
Solvent Atoms129
Heterogen Atoms7

Software

Software
Software NamePurpose
CNSrefinement
SCALEPACKdata scaling
MOLREPphasing