X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 292 2.0 M ammonium sulphate, 0.1 M Tris 8.0. Crystal was soaked in 12.5 mM avibactam for 3 hours before washing for 300 s in wells containing 10 uL crystallisation reagent supplemented with glycerol but without avibactam.
Unit Cell:
a: 44.430 Å b: 45.587 Å c: 117.658 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.11 Solvent Content: 41.59
Refinement Statistics
Diffraction ID Structure Solution Method Cross Validation Method Resolution Limit (High) Resolution Limit (Low) Number of Reflections (Observed) Number of Reflections (R-free) Percent Reflections (Observed) R-Work R-Free Mean Isotropic
X-RAY DIFFRACTION FOURIER SYNTHESIS FREE R-VALUE 1.24 36.03 68096 3383 99.33 0.1649 0.1971 18.93
Data Collection
Overall
Resolution Limit (High) Resolution Limit (Low) Percent Possible (Observed) R Merge I (Observed) R Sym I (Observed) Net I Over Average Sigma (I) Redundancy Number Reflections (All) Number Reflections (Observed) Observed Criterion Sigma (F) Observed Criterion Sigma (I) B (Isotropic) From Wilson Plot
1.24 44.43 100.0 ? ? 6.3 13.1 ? 68594 ? ? 13.46
Highest Resolution Shell
# Resolution Limits (Low) Resolution Limits (High) Percent Possible (All) Percent Possible (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
1 1.24 1.26 ? ? ? 0.3 ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON DIAMOND BEAMLINE I03 0.7 Diamond I03
Software
Software Name Purpose Version
PHENIX refinement 1.20.1_4487
DIALS data reduction .
DIALS data scaling .
PHENIX phasing .
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