X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 277 MPD, SODIUM CACODYLATE, SPERMINE*4HCl, BACL2, ETHYL ACETATE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Unit Cell:
a: 41.942 Å b: 51.246 Å c: 87.049 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: I 2 2 2
Crystal Properties:
Matthew's Coefficient: 2.82 Solvent Content: 55
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 MAD FREE R 2.40 100 4935 487 93.7 ? 0.2560000 47.90
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
2.4 100 93.7 0.0890000 ? 18.9 9.76 61465 6296 4 ? ?
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 2.40 2.44 69.0 ? ? 4.5 ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 103 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON SSRL BEAMLINE BL9-1 0.970 SSRL BL9-1
Software
Software Name Purpose Version
SHELXL-97 refinement .
CNS refinement .
DENZO data reduction .
SCALEPACK data scaling .
CNS phasing .
Feedback Form
Name
Email
Institute
Feedback