X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7 298 20% (w/v) PEG3350, 0.2 M calcium chloride, 5 mM acetyl-CoA, Cryoprotectant: paratone
Unit Cell:
a: 170.586 Å b: 36.427 Å c: 59.343 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 2
Crystal Properties:
Matthew's Coefficient: 2.74 Solvent Content: 55.10
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 1.75 29.67 38109 1904 98.74 0.1852 0.2144 35.45
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
1.75 30.00 99.9 0.060 ? 30.54 4.9 ? 38174 ? ? 24.94
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 1.76 1.79 99.8 ? ? 1.90 4.8 ?
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 APS BEAMLINE 21-ID-G 0.97856 APS 21-ID-G
Software
Software Name Purpose Version
PHENIX refinement 1.15_3448
HKL-3000 data reduction .
HKL-3000 data scaling .
PHENIX phasing .
PHENIX model building .
Coot model building .
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