X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.5 294 0.1 M Sodium acetate pH 5.5, 40% v/v MPD
Unit Cell:
a: 67.854 Å b: 76.955 Å c: 137.551 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.51 Solvent Content: 50.90
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 AB INITIO PHASING FREE R-VALUE 1.70 68.78 79912 3973 99.99 0.1895 0.2190 ?
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
1.7 68.78 99.99 0.049 ? 1.14 1.9 ? 79918 ? ? ?
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 1.7 1.72 100 ? ? ? 1.9 ?
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 DIAMOND BEAMLINE I24 0.9795 Diamond I24
Software
Software Name Purpose Version
xia2.multiplex data reduction .
Aimless data scaling .
PHASER phasing .
PHENIX refinement v1.21.2-5419
REFMAC refinement 5.5
Coot model building .
PDB_EXTRACT data extraction .
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