9MRE
From DNA-Encoded Library Screening to AM-9747 - an MTA-Cooperative PRMT5 Inhibitor with Potent Oral in vivo Efficacy
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-07-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 104.081, 138.135, 179.028 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.560 - 2.250 |
| R-factor | 0.204 |
| Rwork | 0.202 |
| R-free | 0.24060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.841 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.560 | 2.330 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Number of reflections | 61384 | 61384 |
| <I/σ(I)> | 30.3 | |
| Completeness [%] | 99.9 | |
| Redundancy | 13.4 | |
| CC(1/2) | 1.000 | 0.964 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 2% Tascimate pH 5.0, 16% PEG 3350 |
