X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6 293 MPD,sodium cacodylate,spermine tetra-HCl, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Unit Cell:
a: 42.695 Å b: 42.695 Å c: 24.213 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 43 21 2
Crystal Properties:
Matthew's Coefficient: 2.11 Solvent Content: 41.61
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 SIRAS THROUGHOUT 1.50 18.89 3483 165 93.97 0.20239 0.22323 19.275
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
1.5 18.89 94.4 0.075 ? 15 8.63 3878 3659 50 5.0 19.6
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 1.50 1.55 74.9 ? ? 2.4 5.3 277
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 99 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON NSLS BEAMLINE X12C 0.9795 NSLS X12C
Software
Software Name Purpose Version
CBASS data collection .
SHELXS phasing .
REFMAC refinement 5.2.0019
d*TREK data reduction .
d*TREK data scaling .
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