X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.3 298 PEG 4000, NaCl, pH 7.3, vapor diffusion, temperature 298K
Unit Cell:
a: 71.890 Å b: 72.220 Å c: 72.740 Å α: 90.00° β: 100.97° γ: 90.00°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.63 Solvent Content: 53.29
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 ? ? 1.75 7.0 23179 2280 63.6 0.198 0.234 ?
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
1.75 50.00 ? 0.085 ? 10.1 2.1 ? 26726 ? 1.00 ?
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 1.75 1.83 29.4 ? ? ? ? 1252
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 298 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
ROTATING ANODE RIGAKU RU200 ? ? ?
Software
Software Name Purpose Version
SADIE data collection .
SADIE data reduction .
SAINT data reduction .
X-PLOR refinement 3.851
SADIE data scaling .
SAINT data scaling .
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