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
1.9336.39

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.322α = 90
b = 77.322β = 90
c = 37.082γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray273PIXELDECTRIS 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)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
11.938.66399.50.0280.99929.75.3925526.7
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)
11.91.9497.30.1040.0820.9889.1

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-VALUE1.90138.663923047899.2580.1350.13340.170522.132
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]
-0.388-0.3880.775
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg15.969
r_dihedral_angle_3_deg13.823
r_dihedral_angle_2_deg9.966
r_lrange_it7.465
r_lrange_other7.417
r_dihedral_angle_1_deg6.757
r_scangle_it6.404
r_scangle_other6.4
r_scbond_it4.455
r_scbond_other4.452
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg15.969
r_dihedral_angle_3_deg13.823
r_dihedral_angle_2_deg9.966
r_lrange_it7.465
r_lrange_other7.417
r_dihedral_angle_1_deg6.757
r_scangle_it6.404
r_scangle_other6.4
r_scbond_it4.455
r_scbond_other4.452
r_mcangle_other2.897
r_mcangle_it2.89
r_mcbond_other2.315
r_mcbond_it2.314
r_angle_refined_deg1.582
r_angle_other_deg0.552
r_xyhbond_nbd_refined0.375
r_nbd_refined0.239
r_symmetry_nbd_refined0.205
r_symmetry_nbd_other0.203
r_metal_ion_refined0.192
r_nbd_other0.186
r_nbtor_refined0.179
r_symmetry_xyhbond_nbd_refined0.15
r_chiral_restr0.081
r_symmetry_nbtor_other0.077
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 Atoms79
Heterogen Atoms17

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
SHELXCDphasing