X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 289 30%(v/v) pentaerythritol ethoxylate(15/4 EO/OH), 0.05M ammonium sulfate, 100mM hydrogen peroxide , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K
Unit Cell:
a: 105.735 Å b: 39.448 Å c: 55.764 Å α: 90.000° β: 112.240° γ: 90.000°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.09 Solvent Content: 41.25
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 1.900 18.07 16793 845 98.560 ? 0.237 30.223
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
1.800 51.620 97.700 0.052 ? 18.800 7.070 ? 19528 ? ? ?
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 1.80 1.86 89.80 ? ? 4.9 5.87 1770
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 ? K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
ROTATING ANODE RIGAKU 1.54 ? ?
Software
Software Name Purpose Version
d*TREK data scaling 9.2SSI
REFMAC refinement 5.2.0005
PDB_EXTRACT data extraction 2.000
CrystalClear data reduction .
CrystalClear data scaling .
MOLREP phasing .
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