X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.52985 uL of 0.6 M Sodium Chloride in 100 mM Sodium Acetate buffer pH 4.5 and 25% ethylene glycol were mixed with 5 uL 100 mg/mL lysozyme in 100 mM Sodium Acetate.
Crystal Properties
Matthews coefficientSolvent content
1.9637.09

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.706α = 90
b = 77.706β = 90
c = 37.121γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293PIXELDECTRIS EIGER X 16M2020-01-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL14-11.7462SSRLBL14-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)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
11.938.88392.90.0330.0220.99730.75.6868225.9
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.9478.80.1190.0840.9849.95

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONSADFREE R-VALUE1.938.883868245792.2930.1320.12970.166422.922
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]
0.1430.143-0.286
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg15.262
r_dihedral_angle_3_deg15.047
r_dihedral_angle_2_deg8.441
r_lrange_it7.882
r_lrange_other7.869
r_dihedral_angle_1_deg6.676
r_scangle_it5.886
r_scangle_other5.883
r_scbond_it3.96
r_scbond_other3.958
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg15.262
r_dihedral_angle_3_deg15.047
r_dihedral_angle_2_deg8.441
r_lrange_it7.882
r_lrange_other7.869
r_dihedral_angle_1_deg6.676
r_scangle_it5.886
r_scangle_other5.883
r_scbond_it3.96
r_scbond_other3.958
r_mcangle_other3.022
r_mcangle_it3.017
r_mcbond_it2.213
r_mcbond_other2.213
r_angle_refined_deg1.565
r_angle_other_deg0.543
r_xyhbond_nbd_refined0.403
r_symmetry_xyhbond_nbd_other0.36
r_nbd_refined0.239
r_symmetry_nbd_other0.204
r_symmetry_xyhbond_nbd_refined0.185
r_nbtor_refined0.181
r_nbd_other0.18
r_metal_ion_refined0.108
r_symmetry_nbtor_other0.08
r_chiral_restr0.078
r_symmetry_nbd_refined0.074
r_gen_planes_refined0.009
r_bond_refined_d0.008
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1001
Nucleic Acid Atoms
Solvent Atoms75
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
SHELXDEphasing