X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.5 290 Morpheus G12 0.1 M Carboxylic acids 0.1 M Buffer System 3 8.5 37.5 % v/v Precipitant Mix 4
Unit Cell:
a: 77.192 Å b: 84.068 Å c: 62.644 Å α: 90.00° β: 100.51° γ: 90.00°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.20 Solvent Content: 44.19
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 1.70 35.31 42566 2122 98.36 0.1747 0.1991 ?
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
1.70 35.32 98.7 0.089 ? 10.0 7.1 ? 42619 ? ? 25.421
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 1.70 1.73 98.6 ? ? 1.3 7.3 ?
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 0.97626 Diamond I03
Software
Software Name Purpose Version
PHENIX refinement (1.21.2_5419: ???)
DIALS data reduction .
Aimless data scaling .
PHASER phasing .
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