X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 291 PEG8000, calcium acetate, cacodylate, xylitol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Unit Cell:
a: 90.418 Å b: 44.684 Å c: 99.819 Å α: 90.00° β: 110.23° γ: 90.00°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.4 Solvent Content: 48.0
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 SIRAS THROUGHOUT 2.60 19.88 10896 558 90.8 0.1870000 0.2740000 43.3
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
2.6 20.0 90.8 0.0580000 0.0550000 19.5 5.0 12000 10896 0.0 0.0 7.7
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 2.6 2.7 63.4 ? 0.2000000 4.6 3.2 852
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100.0 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON APS BEAMLINE 19-ID 1.0 APS 19-ID
Software
Software Name Purpose Version
ISIR phasing .
CNS refinement 1.0
HKL-2000 data reduction .
SCALEPACK data scaling .
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