X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 298 0.2M Sodium formate, 22% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Unit Cell:
a: 87.913 Å b: 98.555 Å c: 62.236 Å α: 90.00° β: 104.35° γ: 90.00°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.47 Solvent Content: 50.24
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 2.05 19.98 56855 2780 89.5 0.239 0.256 32.8
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
2.05 20.0 89.9 ? 0.066 13.8 2.4 57793 57793 0 0 3.1
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 2.05 2.12 65.9 ? 0.269 2.9 2.1 4233
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 0.97885, 0.97874 APS 19-ID
Software
Software Name Purpose Version
CNS refinement 1.1
HKL-2000 data reduction .
HKL-2000 data scaling .
SHELXCD phasing .
SHELXD phasing .
SHELXE model building .
MLPHARE phasing .
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