X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.60 ? 30% MPD, 0.2 M NACL, 0.1 M NA-ACETATE, PH 4.6, 0.2 M GUANIDINE-HCL, 0.15 M CHOLINE-CL.
Unit Cell:
a: 97.571 Å b: 97.571 Å c: 68.482 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 41 21 2
Crystal Properties:
Matthew's Coefficient: 2.6 Solvent Content: 52
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 THROUGHOUT 2.40 32.31 12994 1046 96.8 0.219 0.263 47.9
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
2.400 30.000 97.8 ? 0.04800 9.7000 3.000 ? 12997 ? 8.000 46.3
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 2.40 2.53 97.9 0.36800 1.600 2.70
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100.0 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON EMBL/DESY, HAMBURG BEAMLINE X11 ? EMBL/DESY, HAMBURG X11
Software
Software Name Purpose Version
CNS refinement 1.0
MOSFLM data reduction .
SCALA data scaling .
CNS phasing .
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