6PDN
Human PIM1 bound to benzothiophene inhibitor 292
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-13 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 65 |
| Unit cell lengths | 98.001, 98.001, 80.248 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.050 - 2.400 |
| R-factor | 0.1902 |
| Rwork | 0.188 |
| R-free | 0.22340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.323 |
| Data reduction software | XDS (20190315) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.050 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 17226 | 18090 |
| <I/σ(I)> | 8.9 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 10.2 | 10.1 |
| CC(1/2) | 0.766 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 20% PEG3350, 0.1 M bis-tris propane pH8.5, 0.2 M sodium fluoride, 10% ethylene glycol |
