X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 291 14% (v/v) PEG 8000, 100mM MES pH 6.5, 150mM Zn chloride Cocrystallization 40mM 5-formyl-2-furoic acid (incubation time: 55 minutes)
Unit Cell:
a: 76.496 Å b: 76.496 Å c: 273.210 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 65
Crystal Properties:
Matthew's Coefficient: 3.07 Solvent Content: 59.97
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 1.70 47.60 93003 4772 98.45 0.15387 0.17973 22.253
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
1.70 47.60 98.5 0.063 ? 17.7 8.0 ? 97778 ? ? ?
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 1.70 1.73 96.1 ? ? 2.4 7.8 ?
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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