X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 293 Crystals of the SIRT2-KMyrMe complex (11.6 mg/mL SIRT2, 1.25 mM compound 12, 2.5% DMSO) appeared within one day from drops composed of 0.2 uL protein solution and 0.4 uL reservoir solution containing 21.5% (w/v) PEG 3350 and 0.1 M Bis-Tris (pH 6.5).
Unit Cell:
a: 36.108 Å b: 73.117 Å c: 55.017 Å α: 90.00° β: 95.49° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.04 Solvent Content: 39.83
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 1.45 43.83 49770 2378 98.76 0.1751 0.1988 ?
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
1.45 43.83 98.8 0.071 ? 16.5 7.1 ? 49798 ? ? ?
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 1.45 1.47 ? 99.0 ? ? 7.3 ?
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 ESRF BEAMLINE MASSIF-3 0.9677 ESRF MASSIF-3
Software
Software Name Purpose Version
PHENIX refinement (1.20.1_4487: ???)
Aimless data scaling .
PDB_EXTRACT data extraction .
autoPROC data reduction .
PHASER phasing .
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