X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.5298.151.8 M (NH4)2SO4, 0.1 M MES pH 6.5, 10 mM CoCl2, 2mM avibactam, VAPOR DIFFUSION, SITTING DROP, temperature 298.15K
Crystal Properties
Matthews coefficientSolvent content
2.6854.06

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.6α = 90
b = 96.5β = 90
c = 125.7γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX300HE2013-06-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCLSI BEAMLINE 08B1-11.00CLSI08B1-1

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
11.752.66986580964493
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.7399.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.752.666246061211322397.730.18670.184460.22988RANDOM21.477
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]
-0.290.91-0.62
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.004
r_sphericity_free28.165
r_dihedral_angle_3_deg15.931
r_dihedral_angle_4_deg15.895
r_sphericity_bonded12.648
r_long_range_B_refined6.246
r_rigid_bond_restr6.16
r_scangle_other6.098
r_long_range_B_other6.075
r_dihedral_angle_1_deg5.958
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.004
r_sphericity_free28.165
r_dihedral_angle_3_deg15.931
r_dihedral_angle_4_deg15.895
r_sphericity_bonded12.648
r_long_range_B_refined6.246
r_rigid_bond_restr6.16
r_scangle_other6.098
r_long_range_B_other6.075
r_dihedral_angle_1_deg5.958
r_scbond_it5.437
r_scbond_other5.436
r_mcangle_it4.921
r_mcangle_other4.895
r_mcbond_it4.302
r_mcbond_other4.281
r_angle_refined_deg1.738
r_angle_other_deg1.179
r_chiral_restr0.115
r_bond_refined_d0.012
r_gen_planes_refined0.012
r_gen_planes_other0.006
r_bond_other_d0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3876
Nucleic Acid Atoms
Solvent Atoms438
Heterogen Atoms38

Software

Software
Software NamePurpose
MxDCdata collection
PHASERphasing
REFMACrefinement
MOSFLMdata reduction
SCALEPACKdata scaling