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
1.9637.24

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.794α = 90
b = 77.794β = 90
c = 37.127γ = 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 BL14-11.0332SSRLBL14-1

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
11.235.06950.0920.013127.953.93419322.153
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)
11.21.2290.15.750.790.6221.652.8

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-VALUE1.233.52934193168694.50.1220.12090.146223.629
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]
0.2990.299-0.599
RMS Deviations
KeyRefinement Restraint Deviation
r_rigid_bond_restr26.56
r_scbond_it18.367
r_scbond_other18.352
r_dihedral_angle_6_deg16.754
r_scangle_other14.388
r_dihedral_angle_3_deg14.358
r_scangle_it14.324
r_lrange_other10.3
r_lrange_it10.285
r_dihedral_angle_2_deg9.644
RMS Deviations
KeyRefinement Restraint Deviation
r_rigid_bond_restr26.56
r_scbond_it18.367
r_scbond_other18.352
r_dihedral_angle_6_deg16.754
r_scangle_other14.388
r_dihedral_angle_3_deg14.358
r_scangle_it14.324
r_lrange_other10.3
r_lrange_it10.285
r_dihedral_angle_2_deg9.644
r_dihedral_angle_1_deg6.103
r_mcangle_it4.958
r_mcangle_other4.954
r_mcbond_it4.731
r_mcbond_other4.714
r_angle_refined_deg1.801
r_angle_other_deg0.661
r_xyhbond_nbd_refined0.452
r_symmetry_xyhbond_nbd_refined0.31
r_symmetry_nbd_refined0.272
r_nbd_refined0.263
r_nbd_other0.262
r_symmetry_nbd_other0.212
r_nbtor_refined0.182
r_symmetry_xyhbond_nbd_other0.157
r_chiral_restr0.098
r_metal_ion_refined0.096
r_symmetry_nbtor_other0.083
r_bond_refined_d0.01
r_gen_planes_refined0.009
r_bond_other_d0.003
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1001
Nucleic Acid Atoms
Solvent Atoms89
Heterogen Atoms15

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
SHELXDEphasing