X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 298 0.1 M MES pH 6.5, 0.1 M NH4Cl, 35% (w/v) PEG 5000
Unit Cell:
a: 117.572 Å b: 222.871 Å c: 309.494 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 3.21 Solvent Content: 61.68
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 2.16 37.99 828766 7349 98.35 0.1980 0.2399 43.52
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
2.11 37.99 99.66 ? ? 3.365 5.08 ? 901117 ? ? 37.73
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 2.1100 2.1464 ? ? ? ? ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 298 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
FREE ELECTRON LASER SLAC LCLS BEAMLINE MFX 1.77149 SLAC LCLS MFX
Software
Software Name Purpose Version
PHENIX refinement 2.0_5848
PDB_EXTRACT data extraction .
cctbx.xfel data reduction .
cctbx.xfel.merge data scaling .
PHENIX phasing .
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