X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? ? THESE COORDINATES ARE FOR THE BINARY COMPLEX WITH HYDROGEN SULPHITE (HSO2OH-). THIS COMPLEX WAS OBTAINED BY SOAKING WITH LIPOAMIDE AND SODIUM DITHIONITE. THE RESULTING ELECTRON DENSITY DOES NOT INDICATE THAT LIPOAMIDE IS BOUND. ON THE OTHER HAND, AN EXTRA DENSITY PEAK IN THE CATALYTIC CENTER IS INTERPRETED AS HSO2OH-. THE LATTER MIGHT BE DERIVED FROM THE HYDROLYSIS OF DITHIONITE. SEE REF 3.
Unit Cell:
a: 224.770 Å b: 224.770 Å c: 224.770 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: F 4 3 2
Crystal Properties:
Matthew's Coefficient: 4.50 Solvent Content: 72.70
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 ? ? 2.6 10.0 ? ? ? 0.1980000 ? ?
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
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
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 ? K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
Software
Software Name Purpose Version
X-PLOR model building .
X-PLOR refinement .
X-PLOR phasing .
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