X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.5 293 Na Formate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Unit Cell:
a: 88.162 Å b: 113.399 Å c: 58.838 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: C 2 2 21
Crystal Properties:
Matthew's Coefficient: 2.31 Solvent Content: 46.33
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 Sulfur SAD THROUGHOUT 1.70 40.83 56253 1065 89.6 0.167 0.2 19.3
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
1.70 50 99.3 0.083 0.083 7.5 9.0 ? 59643 0.0 0.0 15.7
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 1.70 1.76 93.6 ? 0.685 2.47 8.0 3096
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 19-BM 0.97943 APS 19-BM
Software
Software Name Purpose Version
CNS refinement 1.0
DENZO data reduction .
HKL-2000 data scaling .
SOLVE phasing .
RESOLVE phasing .
ARP/wARP model building .
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