X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 296 25 mg/mL FosAKP in 10 mM Hepes, pH 7.5, 75 mM NaCl was supplemented with 6 mM MnCl2 and mixed with an equal volume of 16% (w/v) PEG3350, 0.25 M MgCl2, 0.2 M KBr, 0.1 M BisTris, pH 5.5 and 1/10 volume of seed stock in 26% (w/v) PEG3350, 0.25 M MgCl2, 0.2 M KBr, 0.1 M BisTris, pH 5.5. From this, approximately 66 uL were added per window of the fixed-target chip. The sample holder was then inserted into a 3D-printed crystal growth chamber with 3 mL of precipitant solution in the bottom for vapor-diffusion crystallization and incubated at 20 degrees C. For data collection excess precipitant was removed by blotting and the sample holders were equipped with a protective cover to prevent them from drying-out.
Unit Cell:
a: 71.170 Å b: 91.410 Å c: 45.290 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 2
Crystal Properties:
Matthew's Coefficient: 2.26 Solvent Content: 45.53
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 2.00 35.59 20629 2000 99.99 0.1811 0.2233 23.86
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
2.0 35.59 99.99 ? ? 7.91 476.9 ? 20629 ? ? 22.89
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 2.0 2.05 99.93 ? ? 1.57 82.1 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 298 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
FREE ELECTRON LASER EUROPEAN XFEL BEAMLINE SPB/SFX 1.36245 European XFEL SPB/SFX
Software
Software Name Purpose Version
PHENIX refinement 1.21.2_5419
CrystFEL data reduction 0.11.1
CrystFEL data scaling 0.11.1
PHASER phasing 2.8.3
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