5MYY

Hen Egg-White Lysozyme (HEWL) cocrystallized in the presence of Cadmium sulphate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2950.1 M Sodium acetate pH 4.8 10-12% NaCl 20-25% Ethylene Glycol 60 mg/ ml HEWL in 0.1 M Sodium acetate pH 4.8
Crystal Properties
Matthews coefficientSolvent content
238.54

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.74α = 90
b = 78.74β = 90
c = 37.01γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray80PIXELDECTRIS PILATUS 6M-F2015-10-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPETRA III, DESY BEAMLINE P111.03320PETRA III, DESYP11

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
11.139.37100552847744

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSADTHROUGHOUT1.155.684676695399.950.130130.129870.14305RANDOM15.03
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]
0.270.27-0.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.223
r_sphericity_free21.608
r_dihedral_angle_4_deg17.43
r_dihedral_angle_3_deg11.884
r_sphericity_bonded7.995
r_dihedral_angle_1_deg6.284
r_long_range_B_refined3.794
r_long_range_B_other3.488
r_rigid_bond_restr2.886
r_scangle_other1.873
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.223
r_sphericity_free21.608
r_dihedral_angle_4_deg17.43
r_dihedral_angle_3_deg11.884
r_sphericity_bonded7.995
r_dihedral_angle_1_deg6.284
r_long_range_B_refined3.794
r_long_range_B_other3.488
r_rigid_bond_restr2.886
r_scangle_other1.873
r_scbond_it1.774
r_scbond_other1.773
r_angle_refined_deg1.62
r_mcangle_other1.446
r_mcangle_it1.441
r_angle_other_deg1.121
r_mcbond_it1.018
r_mcbond_other1.014
r_chiral_restr0.132
r_bond_refined_d0.014
r_gen_planes_refined0.01
r_gen_planes_other0.004
r_bond_other_d0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1001
Nucleic Acid Atoms
Solvent Atoms118
Heterogen Atoms25

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
SHELXDEphasing