X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 293 1.2 M ammonium sulphate, 50 mM citrate (pH 4.8)
Unit Cell:
a: 95.32 Å b: 95.32 Å c: 95.32 Å α: 90° β: 90° γ: 90°
Symmetry:
Space Group: P 21 3
Crystal Properties:
Matthew's Coefficient: 1.97 Solvent Content: 37.59
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 MOLECULAR REPLACEMENT FREE R-VALUE 0.950 16.856 180225 9084 99.954 ? 0.1724 10.273
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
0.95 17 99.9 ? ? 4 20 ? 180355 ? ? 6.2
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 0.95 0.96 ? ? ? ? ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 293 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
FREE ELECTRON LASER SACLA BEAMLINE BL2 0.954 SACLA BL2
Software
Software Name Purpose Version
SHELXL refinement .
CrystFEL data reduction .
CrystFEL data scaling .
PHASES phasing .
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