X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.0 293 Reservoir solution: PEG3350 (9% w/v), HEPES (50mM; pH 8.0) Protein solution: mandelate racemase (10 mg/ml) + 500uM Tavaborole in 100mM HEPES, pH 7.5, 3.3mM MgCl2 2 uL of protein solution was mixed with 2 uL of well solution. Cube-like crystals grew spontaneously over 18-25 days. Crystals were equilibrated in synthetic stabilizing solution (10% w/v PEG3350, 50 mM HEPES, pH 8.0, 5 mM MgCl2, 500 uM Tavaborole, 5% v/v ethylene glycol) for 5 minutes and then transferred directly to cryoprotectant solution (10% w/v PEG3350, 50 mM HEPES, pH 8.0, 5 mM MgCl2, 500 uM Tavaborole, 20% v/v ethylene glycol) for 5 minutes prior to flash freezing in liquid nitrogen.
Unit Cell:
a: 150.646 Å b: 150.646 Å c: 177.551 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: I 4 2 2
Crystal Properties:
Matthew's Coefficient: 3.05 Solvent Content: 59.66
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 1.80 57.44 79181 3977 84.31 0.2018 0.2348 11.39
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
1.618 114.870 85.6 0.240 ? 7.2 14.5 ? 81806 ? ? 8.45
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 1.618 1.833 42.0 ? ? 1.6 5.9 ?
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 1.21.2_5419
autoPROC data reduction .
autoPROC data scaling .
PHASER phasing .
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