7XSV
Crystal Structures of PIM1 in Complex with Macrocyclic Compound H3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 291 |
| Detector technology | PIXEL |
| Collection date | 2022-01-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.111, 97.111, 78.955 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.790 - 2.660 |
| R-factor | 0.1969 |
| Rwork | 0.193 |
| R-free | 0.23320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6kzi |
| Data reduction software | XDS (Feb 5, 2021) |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.19.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.360 | 41.360 | 2.790 |
| High resolution limit [Å] | 2.660 | 8.810 | 2.660 |
| Rmerge | 0.152 | 0.056 | 1.626 |
| Rmeas | 0.156 | 0.058 | 1.669 |
| Rpim | 0.035 | 0.014 | 0.372 |
| Total number of observations | 223541 | 5201 | 31485 |
| Number of reflections | 11558 | 351 | 1580 |
| <I/σ(I)> | 16 | 40.1 | 2.4 |
| Completeness [%] | 93.7 | 98.9 | 96.8 |
| Redundancy | 19.3 | 14.8 | 19.9 |
| CC(1/2) | 0.999 | 0.998 | 0.681 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | 0.4M POTASSIUM SODIUM TARTRATE |
