X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.4 293 PEG8000, HEPES, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Unit Cell:
a: 44.693 Å b: 38.264 Å c: 52.511 Å α: 90.00° β: 98.87° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.11 Solvent Content: 41.65
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 MIRAS THROUGHOUT 1.80 28.92 15322 1528 92.8 0.221 0.242 28.6
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
1.80 50.0 97.3 0.04 ? 20.8 ? 16031 16031 0 -3 21.8
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 1.80 1.86 80.5 ? ? ? ? ?
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
ROTATING ANODE RIGAKU 1.5418 ? ?
Software
Software Name Purpose Version
CNS refinement 1.1
HKL-2000 data reduction .
SCALEPACK data scaling .
CNS phasing .
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