X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 293 0.15M ammonium iodide, 20% PEG 3350
Unit Cell:
a: 272.143 Å b: 49.508 Å c: 67.304 Å α: 90° β: 96.043° γ: 90°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.16 Solvent Content: 43.09
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 1.800 45.26 78158 3876 93.916 ? 0.2616 28.753
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
1.80 45.26 93.9 ? 0.077 10.1 5.6 ? 78159 ? -3 16.44
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 9.18 45.26 98.6 ? 0.057 16.0 6.7 ?
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 BESSY BEAMLINE 14.1 1.8 BESSY 14.1
Software
Software Name Purpose Version
REFMAC refinement 5.8.0430 (refmacat 0.4.105)
Coot model building 0.9.8.95
PHASER phasing 2.8.3
XDS data scaling BUILT 20230630
XDS data reduction BUILT 20230630
MxCuBE data collection .
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