X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 291 0.2M Na Acetate, 0.15M Bis-Tris pH 6.5, 36% PEG8000, 2% Dioxane, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Unit Cell:
a: 67.308 Å b: 68.137 Å c: 162.645 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: C 2 2 21
Crystal Properties:
Matthew's Coefficient: 2.16 Solvent Content: 43.07
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 SAD THROUGHOUT 1.86 35.90 29824 1590 98.36 0.1598 0.1854 18.166
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
1.86 35.9 98.6 0.109 ? 24.4 13.0 31503 31503 0 0 30.2
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 1.86 1.91 86.9 ? ? 2.11 5 2124
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 APS BEAMLINE 19-ID 0.97920 APS 19-ID
Software
Software Name Purpose Version
REFMAC refinement 5.2.0019
SBC-Collect data collection .
HKL-3000 data reduction .
HKL-3000 data scaling .
SHELXD phasing .
MLPHARE phasing .
DM phasing .
SOLVE phasing .
RESOLVE phasing .
HKL-3000 phasing .
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