X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.75 293 Peg 6000, LiCl, Sodium Citrate, pH 5.75, Vapour Diffusion Under Oil, temperature 293K
Unit Cell:
a: 159.220 Å b: 159.220 Å c: 93.969 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: I 41 2 2
Crystal Properties:
Matthew's Coefficient: 3.00 Solvent Content: 58.97
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 SIR THROUGHOUT 2.3 50.0 26730 1298 98.8 0.16 0.195 ?
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
2.3 50 98.7 0.054 0.054 33.6 12.2 26787 26787 0 0 48.4
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 2.3 2.38 98.3 ? 0.212 ? ? ?
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
SYNCHROTRON NSLS BEAMLINE X9A 0.979 NSLS X9A
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
SOLVE phasing .
Mantid data reduction .
CNS refinement 1.0
MAID phasing .
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