X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 3.8 293 25% PEG1500, 0.1M Citric Acid, 5mM Hexammine Cobalt(III)Chloride, pH 3.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Unit Cell:
a: 133.000 Å b: 45.730 Å c: 96.378 Å α: 90.00° β: 121.48° γ: 90.00°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.31 Solvent Content: 46.84
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 SAD THROUGHOUT 1.88 42.41 39983 2011 98.4 0.192 0.222 13.7
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
1.88 50.0 100 0.082 ? 11.7 7.4 40745 40745 0.0 0.0 11.4
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 1.88 1.95 100 ? ? ? 7.3 4042
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 BEAMLINE X29A 0.9789 NSLS X29A
Software
Software Name Purpose Version
CBASS data collection .
SHELX model building .
SHARP phasing .
CNS refinement 1.1
HKL-2000 data reduction .
HKL-2000 data scaling .
SHELX phasing .
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