9CKN
Histidine-covalent alpha-helical peptide (compound 6) targeting hMcl-1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-06-28 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 31.064, 77.636, 61.755 |
| Unit cell angles | 90.00, 91.69, 90.00 |
Refinement procedure
| Resolution | 48.320 - 1.500 |
| R-factor | 0.2203 |
| Rwork | 0.219 |
| R-free | 0.24270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.440 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.320 | 1.554 |
| High resolution limit [Å] | 1.500 | 1.501 |
| Rmerge | 0.056 | |
| Number of reflections | 45530 | 4321 |
| <I/σ(I)> | 15.4 | |
| Completeness [%] | 96.5 | |
| Redundancy | 9 | |
| CC(1/2) | 0.990 | 0.325 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1 M Citric acid, pH 3.5, and 25% (w/v) PEG 3350 |
