X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.6 298 MboA crystals were prepared via the hanging drop vapor diffusion method. Hanging drops were prepared by combining equal volumes of MboA (18 mg per mL) protein solution and reservoir solution (1.2 M lithium sulfate and 0.1 M sodium acetate, pH 4.6) for a total drop volume of 2 uL. Crystals typically grew in about approximately 1 to 2 weeks. Crystals were cryoprotected with the addition of 0.75 uL of 40% glycerol in 0.1 M sodium acetate, pH 4.6 and flash frozen in LN2
Unit Cell:
a: 156.420 Å b: 156.420 Å c: 157.631 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 43 21 2
Crystal Properties:
Matthew's Coefficient: 4.24 Solvent Content: 70.98
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 2.49 43.61 65355 2006 95.00 0.1878 0.2213 51.00
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
2.49 43.61 95.0 0.354 ? 11.0 26.98 ? 65471 ? ? ?
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 2.49 2.55 100 ? ? 1.8 27.39 ?
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 NSLS-II BEAMLINE 17-ID-2 0.979 NSLS-II 17-ID-2
Software
Software Name Purpose Version
PHENIX refinement 2.0_5761
autoPROC data reduction 1.0.5
Aimless data scaling 0.8.2
PHASER phasing 2.8.3
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