7OOV
Crystal structure of PIM1 in complex with ARC-1411
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-10-21 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.954, 97.954, 80.814 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.980 - 1.960 |
| R-factor | 0.1633 |
| Rwork | 0.162 |
| R-free | 0.19470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2j2i |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.433 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.980 | 48.980 | 2.030 |
| High resolution limit [Å] | 1.960 | 7.590 | 1.960 |
| Rmerge | 0.064 | 0.034 | 0.826 |
| Rmeas | 0.071 | 0.037 | 0.919 |
| Rpim | 0.029 | 0.016 | 0.393 |
| Total number of observations | 177020 | 3048 | 16517 |
| Number of reflections | 31721 | 576 | 3086 |
| <I/σ(I)> | 13.4 | 33.6 | 2 |
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 5.6 | 5.3 | 5.4 |
| CC(1/2) | 0.999 | 0.998 | 0.709 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 22% PEG3350, 0.1 M ammonium sulfate, 0.1 M tris pH 8.5 |
