X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 291 50% MPD, 20% tBuOH
Unit Cell:
a: 44.9 Å b: 50.08 Å c: 139.88 Å α: 90° β: 90° γ: 90°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 3.04 Solvent Content: 59.60
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 1.29 42.75 73859 3909 96.78 0.15589 0.16429 21.522
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
1.29 46.63 96.9 0.048 ? 19.0 11.6 ? 77854 ? ? ?
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 1.29 1.32 98.2 ? ? ? 11.0 ?
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 0.9763 Diamond I03
Software
Software Name Purpose Version
REFMAC refinement 5.8.0431
xia2 data reduction .
Aimless data scaling .
MOLREP phasing .
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