X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.5 291 PEG 6000, ammonium phosphate, pH 8.5, Microbatch, temperature 291K
Unit Cell:
a: 43.967 Å b: 62.082 Å c: 103.363 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.74 Solvent Content: 55.03
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 Single Anomalous Scattering THROUGHOUT 1.97 53.45 16201 1749 86.78 0.2097 0.25909 35.298
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
1.97 40.46 ? ? 0.052 19.4 ? 18879 18879 2.0 2.0 ?
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 1.97 2.05 33.9 ? 0.378 ? ? ?
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 APS BEAMLINE 17-ID 1.74 APS 17-ID
Software
Software Name Purpose Version
CNS refinement 1.1
HKL-2000 data reduction .
SCALEPACK data scaling .
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