X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 9.0 289 2 M magnesium chloride 100 mM sodium chloride 3 mM sodium azide 100 mM bicine 60 mM ferrous chloride pH 9.0
Unit Cell:
a: 182.526 Å b: 182.526 Å c: 182.526 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: F 4 3 2
Crystal Properties:
Matthew's Coefficient: 2.88 Solvent Content: 57.27
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 1.97 105.38 32993 1695 94.76 0.1903 0.2338 50.19
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
1.97 105.38 94.8 0.1513 ? 11.82 20.0 ? 32993 ? ? 40.42
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 2.04 59.0 ? ? 0.30 12.9 ?
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 DIAMOND BEAMLINE I03 0.975 Diamond I03
Software
Software Name Purpose Version
PHENIX refinement 1.20.1_4487
xia2 data reduction .
Aimless data scaling .
PHENIX phasing .
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