8VEJ
De novo designed cholic acid binder: CHD_buttress
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-11-17 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.92009 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 72.607, 45.962, 73.664 |
| Unit cell angles | 90.00, 104.05, 90.00 |
Refinement procedure
| Resolution | 32.150 - 3.590 |
| R-factor | 0.2434 |
| Rwork | 0.240 |
| R-free | 0.27880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.536 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.150 | 3.719 |
| High resolution limit [Å] | 3.590 | 3.590 |
| Rmerge | 0.143 | 0.680 |
| Rpim | 0.112 | 0.551 |
| Number of reflections | 4921 | 483 |
| <I/σ(I)> | 4.55 | 1.51 |
| Completeness [%] | 85.8 | 87.5 |
| Redundancy | 2.1 | 2 |
| CC(1/2) | 0.991 | 0.822 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M Sodium chloride 20% (w/v) PEG 3350. |
