X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.0 291 16.5% (w/v) PEG 8000, 175 mM calcium chloride, 100 mM sodium acetate pH 5, 2mM R-styrene oxide, 2% (v/v) DMSO
Unit Cell:
a: 168.870 Å b: 84.105 Å c: 89.771 Å α: 90.000° β: 100.300° γ: 90.000°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.36 Solvent Content: 47.85
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 FREE R-VALUE 1.76 40.48 122105 6109 99.79 0.1645 0.1939 26.15
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
1.76 40.48 99.79 0.146 ? 7.29 5.2 ? 122131 ? ? 22.74
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 1.76 1.82 99.99 ? ? 1.69 5.1 ?
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 NSLS-II BEAMLINE 17-ID-2 0.97934 NSLS-II 17-ID-2
Software
Software Name Purpose Version
PHENIX refinement 2.0_5936
XDS data reduction .
XSCALE data scaling .
PHASER phasing .
Coot model building .
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