8UC9
SOS2 co-crystal structure with fragment bound (compound 9)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9796 |
Spacegroup name | P 43 |
Unit cell lengths | 51.762, 51.762, 206.748 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.280 - 2.440 |
R-factor | 0.2166 |
Rwork | 0.214 |
R-free | 0.26070 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.424 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.480 |
High resolution limit [Å] | 2.440 | 2.440 |
Number of reflections | 19562 | 940 |
<I/σ(I)> | 14.9 | |
Completeness [%] | 96.6 | |
Redundancy | 2.5 | |
CC(1/2) | 0.990 | 0.370 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 281 | 10% PEG 3350, 100 mM NaMalonate pH5.5, SOS2 8 mg/mL |