X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.5 283 0.1 M TRIS-HCl pH 8.5, 2.4 M (NH4)2SO4
Unit Cell:
a: 112.005 Å b: 112.005 Å c: 112.005 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: I 2 3
Crystal Properties:
Matthew's Coefficient: 2.93 Solvent Content: 57.98
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 2.50 18.67 7792 781 94.61 0.2286 0.2799 43.58
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
2.50 18.67 95.3 0.080 ? 6.4 2.4 ? 7812 ? ? ?
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 2.5 2.6 93.9 ? ? 0.5 ? ?
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
SEALED TUBE RIGAKU PhotonJet-S 1.54184 ? ?
Software
Software Name Purpose Version
CrysalisPro data collection 42.89a 64-bit (release 24-03-2023)
CrysalisPro data reduction 42.89a 64-bit (release 24-03-2023)
Aimless data scaling 9.0.007
PHASER phasing 2.0-5793
PHENIX refinement 2.0-5793
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