1RLW

CALCIUM-PHOSPHOLIPID BINDING DOMAIN FROM CYTOSOLIC PHOSPHOLIPASE A2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.55-10MG/ML PROTEIN, 5MM CACL2, 1M SODIUM ACETATE, 0.1M HEPES (PH 7.5), 50MM CDSO4
Crystal Properties
Matthews coefficientSolvent content
570

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.41α = 90
b = 79.41β = 90
c = 70.67γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHBENT MIRROR1997-07-07M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7BEMBL/DESY, HAMBURGBW7B

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
12.33198.80.0860.086184.41179841
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)
2.32.35860.310.313.42.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRTHROUGHOUT2.4159339100399.70.2270.273SHELLS OF RESOLUTION25
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor26.3
p_staggered_tor20.1
p_planar_tor4.1
p_scbond_it3
p_scangle_it2.061
p_mcangle_it1.764
p_mcbond_it1.012
p_hb_or_metal_coord0.251
p_multtor_nbd0.232
p_singtor_nbd0.191
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor26.3
p_staggered_tor20.1
p_planar_tor4.1
p_scbond_it3
p_scangle_it2.061
p_mcangle_it1.764
p_mcbond_it1.012
p_hb_or_metal_coord0.251
p_multtor_nbd0.232
p_singtor_nbd0.191
p_chiral_restr0.097
p_angle_d0.025
p_planar_d0.025
p_bond_d0.007
p_angle_deg
p_plane_restr
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1001
Nucleic Acid Atoms
Solvent Atoms151
Heterogen Atoms

Software

Software
Software NamePurpose
SHARPphasing
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling