X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.5 291 In a 2 mL Eppendorf Tube, 0.5 mL of precipitant (0.4M NaOAc pH=5.5, 16% PEG-3350) and 0.5 mL of SLO (10 mg/mL in 50 mM NaOAc, pH=5.0) was combined together with ~10uL of seed stock (see 2.2.1.) being added to the tube cap prior to mixing by inversion. The tube was then placed on a Thermo Fisher Tuber Revolver Rotator, set to 30 RPM. Samples were left to mix overnight. Subsequently, samples were mixed in a ~1:1 ratio with 18% hydroxyethylcellulose (Sigma-Aldrich PN-09368) dissolved in SLO precipitant (0.4M NaOAc pH=5.5, 16% PEG-3350)
Unit Cell:
a: 92.044 Å b: 93.019 Å c: 49.014 Å α: 90.000° β: 92.693° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.22 Solvent Content: 44.53
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 1.95 19.92 59569 2129 99.02 0.1704 0.2102 36.03
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
1.95 19.93 99.06 ? ? 5.068 94 ? 59569 ? ? 28.88
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 1.95 1.98 ? ? ? 0.622 ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 291 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
FREE ELECTRON LASER SLAC LCLS BEAMLINE MFX 1.31 SLAC LCLS MFX
Software
Software Name Purpose Version
PHENIX refinement 1.21.1_5286
cctbx.xfel data reduction .
cctbx.xfel.merge data scaling .
PHENIX phasing 1.21.1_5286
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