X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 3.5 298 1:2 lysozyme (100 mg mL-1 in 50 mM NaOAc (pH 3.5)) and crystallization solution (0.1 M NaOAc (pH 3.5), 5% PEG6000 (v/v), 3.2 M NaCl) at 298K.
Unit Cell:
a: 79.300 Å b: 79.300 Å c: 38.600 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 43 21 2
Crystal Properties:
Matthew's Coefficient: 2.12 Solvent Content: 41.90
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 1.85 21.99 10952 548 99.80 0.1682 0.2050 22.61
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 21.99 100 ? ? 11.69 1000.61 ? 20128384 ? ? 37.84
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 1.92 100 ? ? 7.20 567.2 ?
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 1.291 European XFEL SPB/SFX
Software
Software Name Purpose Version
PHENIX refinement 1.21.2-5419_9999
PHENIX phasing 1.21.2-5419_9999
CrystFEL data reduction 0.10.1
CrystFEL data scaling 0.10.1
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