2C88

Crystal Structure Of (SR) Calcium-ATPase E2(Tg):AMPPCP form


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.850 MM SODIUM ACETATE, 15 % PEG 2000 MME, 10 % GLYCEROL, 4 % MPD, pH 6.80
Crystal Properties
Matthews coefficientSolvent content
3.463.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.529α = 90
b = 71.529β = 90
c = 590.216γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEACHMIRRORS2004-03-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

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
13.110099.60.1219.67.829134-377.9
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)
13.13.1799.80.63.77.8

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1IWO3.114.992913491599.90.2610.2610.31RANDOM63.1
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]
3.663.66-7.33
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d22.1
c_mcangle_it2.7
c_scangle_it2.63
c_scbond_it1.62
c_angle_deg1.5
c_mcbond_it1.5
c_improper_angle_d0.96
c_bond_d0.01
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d22.1
c_mcangle_it2.7
c_scangle_it2.63
c_scbond_it1.62
c_angle_deg1.5
c_mcbond_it1.5
c_improper_angle_d0.96
c_bond_d0.01
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 Atoms7671
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms79

Software

Software
Software NamePurpose
CNSrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing