7QB2
Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-03-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 65 |
| Unit cell lengths | 97.785, 97.785, 80.188 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.890 - 2.530 |
| R-factor | 0.1593 |
| Rwork | 0.157 |
| R-free | 0.20190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ndt |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.804 |
| Data reduction software | XDS (1.02) |
| Data scaling software | XDS (1.02) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.893 | 2.680 |
| High resolution limit [Å] | 2.530 | 2.530 |
| Number of reflections | 14667 | 2355 |
| <I/σ(I)> | 28.3 | 5.38 |
| Completeness [%] | 99.9 | 99.4 |
| Redundancy | 11.3 | 11.68 |
| CC(1/2) | 1.000 | 0.959 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291.15 | 100 mM bis-tris propane (pH 7.0), 10% ethylene glycol, 0.3% DMSO, 20% PEG3350, 200 mM MgOAc |
