X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 293.15 1.8 M NaCl, 15 % (v/v) EtOH
Unit Cell:
a: 61.354 Å b: 61.354 Å c: 78.573 Å α: 90° β: 90° γ: 120°
Symmetry:
Space Group: P 61
Crystal Properties:
Matthew's Coefficient: 2.51 Solvent Content: 50.92
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 SAD THROUGHOUT 1.22 53.13 49806 1966 100 0.1973 0.2197 24.73
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
1.22 78.57 100 0.067 ? 15 15.4 ? 49860 ? ? ?
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 1.22 1.24 99.8 ? ? 0.3 ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 50 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON DIAMOND BEAMLINE I23 1.3776 Diamond I23
Software
Software Name Purpose Version
BUSTER refinement 2.10.4
GDA data collection .
DIALS data scaling 3.26.0.2
xia2 data reduction 3.25.0
AutoSol phasing .
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