X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.5 289 0.2 M magnesium chloride, 0.1 Tris pH 8.5, 20 % w/v PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Unit Cell:
a: 83.314 Å b: 83.314 Å c: 148.680 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 61 2 2
Crystal Properties:
Matthew's Coefficient: 2.26 Solvent Content: 45.64
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 ? 1.85 27.49 26450 1328 98.8 0.161 0.198 36.40
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
1.850 50.000 99.8 ? 0.07200 21.6000 15.200 ? 26799 ? 0.000 28.37
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 1.85 1.88 100.0 ? 0.62100 3.910 7.20 ?
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 ? APS 19-BM
Software
Software Name Purpose Version
SBC-Collect data collection .
HKL-3000 data collection .
HKL-3000 phasing .
SHELXS phasing .
MLPHARE phasing .
RESOLVE model building .
SOLVE phasing .
PHENIX refinement (phenix.refine: 1.6_289)
HKL-3000 data reduction .
HKL-3000 data scaling .
RESOLVE phasing .
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