X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.3 293 1.7 M Li2SO4, 0.1 M Tris pH 8.3
Unit Cell:
a: 41.590 Å b: 75.036 Å c: 101.620 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.11 Solvent Content: 41.72
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 1.70 22.44 35775 2000 99.91 0.1581 0.1900 27.86
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 22.44 99.94 ? ? 5.699 172.39 ? 35807 ? ? 21.84
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 1.73 100 ? ? 0.98 54.99 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 293 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
FREE ELECTRON LASER SLAC LCLS BEAMLINE MFX 1.300289 SLAC LCLS MFX
Software
Software Name Purpose Version
PHENIX refinement 1.20.1_4487
cctbx.xfel data reduction .
cctbx.xfel.merge data scaling .
PHASER phasing .
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