X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.5 298 32% (w/v)PEG4K, 0.07M LiCl, 0.1M Tris (pH8.5),2.5% DMSO, 3mg/mL CCoV-HuPn-2018 3CLpro in 25mM HEPES, 2.5mM DTT. Cryoprotected with 30% MPD
Unit Cell:
a: 47.546 Å b: 54.015 Å c: 109.863 Å α: 90.000° β: 100.407° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.10 Solvent Content: 41.43
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 1.89 27.15 41801 2012 94.02 0.1610 0.1948 32.61
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
1.886 27.15 94.03 0.06764 ? 8.74 2.5 ? 85537 ? ? 25.22
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 1.89 1.93 78.95 ? ? 1.41 2.3 ?
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 21-ID-G 0.978 APS 21-ID-G
Software
Software Name Purpose Version
PHENIX refinement 1.21.1_5286
HKL-2000 data reduction .
HKL-2000 data scaling .
PHENIX phasing .
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