X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 277 30% (w/v) PEG400, 0.2M magnesium chloride, 0.1M HEPES at pH7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Unit Cell:
a: 104.862 Å b: 104.862 Å c: 81.309 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 63 2 2
Crystal Properties:
Matthew's Coefficient: 3.40 Solvent Content: 63.86
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 THROUGHOUT 2.70 50.00 7239 369 99.40 0.22586 0.28301 61.863
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
2.7 50.00 100 0.098 ? 53.1 20.4 7665 7665 0 0 54.770
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 2.7 2.72 100 ? ? 4.63 19.4 193
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-ID 0.97937 APS 19-ID
Software
Software Name Purpose Version
SBC-Collect data collection collect
SHELXD phasing .
MLPHARE phasing .
RESOLVE model building .
HKL-3000 phasing .
REFMAC refinement 5.5.0109
HKL-3000 data reduction .
HKL-3000 data scaling .
RESOLVE phasing .
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