X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.5 295 PEG8000, Tris, Li2SO4, MnCl2, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Unit Cell:
a: 45.034 Å b: 84.024 Å c: 66.861 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 2
Crystal Properties:
Matthew's Coefficient: 1.95 Solvent Content: 36.96
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 THROUGHOUT 1.83 30.00 18860 1391 87.83 0.2046 0.24307 26.160
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
1.83 30 91.1 ? 0.077 17.9 3.8 ? 21017 ? -3.0 ?
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 1.83 1.90 55.8 ? 0.414 1.9 2.6 1263
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
ROTATING ANODE RIGAKU RU200 1.5418 ? ?
Software
Software Name Purpose Version
REFMAC refinement 5.1.24
DENZO data reduction .
SCALEPACK data scaling .
CNS phasing .
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