X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 298 K/NA TARTRATE, PEG3350, PH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Unit Cell:
a: 48.417 Å b: 134.551 Å c: 78.458 Å α: 90.00° β: 96.24° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.30 Solvent Content: 45.10
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 2.20 50.000 50511 2569 99.85 0.22291 0.26139 6.443
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
2.200 50.000 99.9 0.09900 ? 26.3000 7.100 50572 50559 ? -3.000 35.3
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 2.20 2.28 99.0 ? ? 2.820 6.10 4980
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-BM 0.97924 APS 19-BM
Software
Software Name Purpose Version
HKL-3000 phasing .
SHELXD phasing .
SHELXE model building .
MLPHARE phasing .
DM model building .
RESOLVE model building .
Coot model building .
ARP/wARP model building .
REFMAC refinement 5.5.0102
HKL-2000 data reduction .
SCALEPACK data scaling .
DM phasing .
RESOLVE phasing .
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