X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.0 293 10% PEG 3350, 0.1M Hepes, 30mM CysSA, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Unit Cell:
a: 31.512 Å b: 50.613 Å c: 81.758 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 1.97 Solvent Content: 37.46
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 1.64 26.75 16172 788 97.0 ? 0.186 14.4
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
1.64 50 96.9 ? 0.022 59.0 6.3 ? 16242 ? -3.0 16.0
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 1.64 1.70 77.3 ? 0.079 11.6 3.3 ?
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 FR-E+ SUPERBRIGHT 1.54 ? ?
Software
Software Name Purpose Version
CNS refinement 1.1
CrystalClear data collection .
HKL-2000 data reduction .
HKL-2000 data scaling .
MOLREP phasing .
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