X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 292 15% Isopropanol, 1.3M Ammonium Sulpahte , pH 7.0, EVAPORATION, temperature 292K
Unit Cell:
a: 78.062 Å b: 78.062 Å c: 140.044 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: I 41 2 2
Crystal Properties:
Matthew's Coefficient: 2.77 Solvent Content: 55.66
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 2.3 40.07 9955 426 99.6 0.262 0.290 35.2
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
2.30 50.0 100.0 ? 0.061 19.9 27.5 10001 10001 0.0 0.0 20.6
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 2.30 2.38 100.0 ? 0.128 16.8 29.1 966
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 NSLS BEAMLINE X29A 0.9792 NSLS X29A
Software
Software Name Purpose Version
CBASS data collection .
SHELXCD phasing .
SHARP phasing .
CNS refinement 1.1
DENZO data reduction .
HKL-2000 data scaling .
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