X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.52935 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
1.9234.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.106α = 90
b = 77.106β = 90
c = 37.042γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray240PIXELDECTRIS 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
11.937.041000.0530.0180.99935.415.8924627.6
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)
11.91.941000.1690.0670.99312.612.5

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-VALUE1.934.507924547899.9570.140.13680.198121.646
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]
-0.469-0.4690.937
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg17.223
r_dihedral_angle_3_deg13.775
r_dihedral_angle_2_deg10.913
r_lrange_it7.601
r_lrange_other7.497
r_scangle_it6.746
r_scangle_other6.742
r_dihedral_angle_1_deg6.63
r_scbond_it4.993
r_scbond_other4.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg17.223
r_dihedral_angle_3_deg13.775
r_dihedral_angle_2_deg10.913
r_lrange_it7.601
r_lrange_other7.497
r_scangle_it6.746
r_scangle_other6.742
r_dihedral_angle_1_deg6.63
r_scbond_it4.993
r_scbond_other4.99
r_mcangle_other3.879
r_mcangle_it3.866
r_mcbond_it3.451
r_mcbond_other3.434
r_angle_refined_deg1.475
r_angle_other_deg0.549
r_xyhbond_nbd_refined0.377
r_nbd_refined0.241
r_symmetry_nbd_other0.199
r_nbtor_refined0.179
r_symmetry_nbd_refined0.177
r_metal_ion_refined0.165
r_symmetry_xyhbond_nbd_refined0.148
r_nbd_other0.114
r_chiral_restr0.082
r_symmetry_nbtor_other0.08
r_gen_planes_refined0.008
r_bond_refined_d0.007
r_symmetry_xyhbond_nbd_other0.003
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 Atoms105
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
SHELXCDphasing