X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.6 291 0.05 M Calcium chloride, 0.1 M Na Acetate, 20% PEG3350, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Unit Cell:
a: 76.628 Å b: 80.838 Å c: 171.387 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: C 2 2 21
Crystal Properties:
Matthew's Coefficient: 2.11 Solvent Content: 41.84
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 1.70 39.90 55435 2950 99.20 0.1781 0.2055 19.619
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
1.70 39.9 99.3 0.068 ? 37.2 7.6 58450 58450 0 0 31.2
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 1.70 1.74 90.2 ? ? 1.76 3.8 3521
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 APS BEAMLINE 19-ID 0.97920 APS 19-ID
Software
Software Name Purpose Version
REFMAC refinement 5.2.0019
SBC-Collect data collection .
HKL-3000 data reduction .
HKL-3000 data scaling .
SHELXD phasing .
MLPHARE phasing .
DM phasing .
SOLVE phasing .
RESOLVE phasing .
HKL-3000 phasing .
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