X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 277 100mM HEPES (pH 6.8 - 7.6), 250mM magnesium acetate, 11-15% PEG8000 (w/v), 10% glycerol (v/v), 6% ethanol (v/v), 0.1% BME (v/v). TCS401 was co-crystallized using a >5-fold molar excess.
Unit Cell:
a: 89.341 Å b: 89.341 Å c: 105.740 Å α: 90.000° β: 90.000° γ: 120.000°
Symmetry:
Space Group: P 31 2 1
Crystal Properties:
Matthew's Coefficient: 3.26 Solvent Content: 62.29
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 SAD FREE R-VALUE 1.85 77.37 79831 3899 99.01 0.1295 0.1385 34.16
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
1.85 77.37 99.0 0.1381 ? 16.60 26.3 ? 79832 ? ? 25.49
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 1.85 1.916 93.15 ? ? 2.21 12.9 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 295 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON APS BEAMLINE 24-ID-C 1.892 APS 24-ID-C
Software
Software Name Purpose Version
DIALS data reduction 3.2.0
Aimless data scaling 0.7.4
AutoSol phasing .
PHENIX model building 1.18.2_3874
PHENIX refinement 1.18.2_3874
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