X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 275 5% iso-propanol, 0.1 M HEPES 7.5, 10 % PEG 4K, VAPOR DIFFUSION, SITTING DROP, temperature 275K
Unit Cell:
a: 50.028 Å b: 50.028 Å c: 186.912 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 43 21 2
Crystal Properties:
Matthew's Coefficient: 2.06 Solvent Content: 40.27
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 1.91 34.76 17168 1953 98.64 0.23742 0.28056 31.333
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
1.91 34.76 98.6 0.115 ? 10.5 20.7 20138 19279 0.0 0.0 ?
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 1.91 1.98 96.7 ? ? 2.2 11.4 1825
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 0.97933 APS 19-ID
Software
Software Name Purpose Version
REFMAC refinement 5.2.0000
SBC-Collect data collection .
HKL-2000 data reduction .
HKL-2000 data scaling .
HKL-3000 phasing .
MLPHARE phasing .
RESOLVE phasing .
SHELXE model building .
SHELXD phasing .
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