X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 291 10% (v/v) PEG 8000, 100mM MES pH 6.5, 150mM Zn chloride Cocrystallization 45mM alpha-ionone (incubation time: 30 minutes)
Unit Cell:
a: 76.587 Å b: 76.587 Å c: 271.901 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 65
Crystal Properties:
Matthew's Coefficient: 3.06 Solvent Content: 59.87
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 THROUGHOUT 1.85 47.52 72818 3895 99.86 0.16277 0.19126 27.854
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
1.85 47.52 99.9 0.053 ? 18.0 5.9 ? 76832 ? ? ?
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 1.89 99.4 ? ? 3.1 6.0 ?
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 ALBA BEAMLINE XALOC 0.979 ALBA XALOC
Software
Software Name Purpose Version
REFMAC refinement 5.8.0419
PDB_EXTRACT data extraction .
XDS data reduction .
XDS data scaling .
REFMAC phasing .
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