X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 291 Morpheus fusion condition E4 (0.1M Carboxylic acids, 1.2% Cholic acid derivative, 0.1M Buffer system 1, 30% precipitant mix 3).
Unit Cell:
a: 85.085 Å b: 85.085 Å c: 141.439 Å α: 90° β: 90° γ: 90°
Symmetry:
Space Group: P 41 21 2
Crystal Properties:
Matthew's Coefficient: 3.79 Solvent Content: 67.55
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 FREE R-VALUE 2.270 60.164 24715 1264 99.915 ? 0.2506 62.444
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
2.27 60.164 100 ? ? 8.4 26.7 ? 24779 ? ? ?
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 2.27 2.31 ? ? ? ? ? ?
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 DIAMOND BEAMLINE I03 0.9762 Diamond I03
Software
Software Name Purpose Version
REFMAC refinement 5.8.0425
xia2 data reduction .
DIALS data scaling .
MOLREP phasing .
REFMAC refinement 5
PDB-REDO refinement .
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