X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.6 ? 52% MPD, 20 MM SODIUM ACETATE, 5% 1,3-PROPANEDIOL., pH 7.6
Unit Cell:
a: 79.843 Å b: 82.287 Å c: 163.478 Å α: 99.23° β: 99.03° γ: 100.63°
Symmetry:
Space Group: P 1
Crystal Properties:
Matthew's Coefficient: 2.71 Solvent Content: 54.6
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 MOLECULAR REPLACEMENT THROUGHOUT 2.25 32.94 179896 9062 95.71 0.1935 0.2234 33.53
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
2.25 41.90 95.7 0.10 ? 6.90 2.0 ? 179918 ? 2.0 30.43
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 2.25 2.37 94.6 ? 2.00 1.9
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 110 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON SOLEIL BEAMLINE PROXIMA 1 ? SOLEIL PROXIMA 1
Software
Software Name Purpose Version
BUSTER refinement 2.11.1
XDS data reduction .
SCALA data scaling .
MOLREP phasing .
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