2ARM

Crystal Structure of the Complex of Phospholipase A2 with a natural compound atropine at 1.2 A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7298ammonium sulphate and PEG 4000, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.448

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.35α = 90
b = 52.35β = 90
c = 47.828γ = 90
Symmetry
Space GroupP 43

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray200CCDMARRESEARCHMirorr2004-04-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X110.80EMBL/DESY, HamburgX11

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.2351.991003666736667
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.231.26100

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)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 REPLACEMENTTHROUGHOUT1.2351.99366673666776799.820.20.189090.188770.20444RANDOM14.146
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]
0.190.19-0.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg17.451
r_dihedral_angle_1_deg3.975
r_scangle_it2.164
r_angle_refined_deg1.946
r_scbond_it1.399
r_mcangle_it1.191
r_angle_other_deg0.79
r_mcbond_it0.635
r_nbd_refined0.435
r_symmetry_hbond_refined0.235
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg17.451
r_dihedral_angle_1_deg3.975
r_scangle_it2.164
r_angle_refined_deg1.946
r_scbond_it1.399
r_mcangle_it1.191
r_angle_other_deg0.79
r_mcbond_it0.635
r_nbd_refined0.435
r_symmetry_hbond_refined0.235
r_nbd_other0.213
r_chiral_restr0.211
r_xyhbond_nbd_refined0.21
r_symmetry_vdw_refined0.2
r_symmetry_vdw_other0.162
r_bond_refined_d0.008
r_gen_planes_refined0.006
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms943
Nucleic Acid Atoms
Solvent Atoms247
Heterogen Atoms41

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
AMoREphasing