X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.5 289 40 mM NaOAc, pH 5.5, 1M ammonium sulfate, 0.5 M lithium sulfate
Unit Cell:
a: 58.819 Å b: 83.522 Å c: 95.425 Å α: 90.00° β: 91.64° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.62 Solvent Content: 53.09
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
NEUTRON DIFFRACTION MOLECULAR REPLACEMENT FREE R-VALUE 2.40 40 23605 1120 65.1 ? 0.263 19.89
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
2.4 58.8 77.3 0.183 ? 3.8 3.5 ? 28304 ? ? ?
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 2.4 2.52 62.4 ? ? 2.3 3.1 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 293 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
NUCLEAR REACTOR ORNL High Flux Isotope Reactor BEAMLINE CG4D 2.8 - 4.5 ORNL High Flux Isotope Reactor CG4D
Software
Software Name Purpose Version
LAUEGEN data reduction .
CrysalisPro data reduction .
LSCALE data scaling .
SCALA data scaling .
Aimless data scaling .
PHASER phasing .
nCNS refinement 1.0.8
Feedback Form
Name
Email
Institute
Feedback