X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 291 0.8% Alkaloids, 0.12M Ethyleneglycol, 0.1M Buffer system 3 pH 8.5, 30% Precipitant mix 1
Unit Cell:
a: 54.735 Å b: 75.483 Å c: 87.736 Å α: 90° β: 90° γ: 90°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.29 Solvent Content: 46.18
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 2.355 57.220 12251 635 78.457 ? 0.2585 37.692
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
2.355 57.22 78.5 ? ? 28.2 8.3 ? 12251 ? ? ?
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 2.36 2.52 ? ? ? ? ? ?
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 I04 0.9537 Diamond I04
Software
Software Name Purpose Version
REFMAC refinement 5.8.0425
autoPROC data reduction .
STARANISO data scaling .
MOLREP phasing .
REFMAC refinement 5
PDB-REDO refinement .
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