21GU
OleP in complex with lithocholic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NFPSS BEAMLINE BL19U1 |
| Synchrotron site | NFPSS |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-03-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 96.619, 59.575, 162.867 |
| Unit cell angles | 90.00, 93.97, 90.00 |
Refinement procedure
| Resolution | 48.680 - 2.790 |
| R-factor | 0.2045 |
| Rwork | 0.202 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.043 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.680 | 2.940 |
| High resolution limit [Å] | 2.790 | 2.790 |
| Rmerge | 0.157 | 0.571 |
| Rmeas | 0.194 | 0.712 |
| Rpim | 0.086 | 0.419 |
| Number of reflections | 22933 | 3361 |
| <I/σ(I)> | 8.2 | 2.3 |
| Completeness [%] | 98.3 | 99.5 |
| Redundancy | 4.6 | 4.6 |
| CC(1/2) | 0.987 | 0.751 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | 40 mM Potassium phosphate monobasic; 16% Glycerol; 20% PEG 8000 |
