9FIQ
Structure-guided discovery of selective USP7 inhibitors with in vivo activity
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-01-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0723 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 75.754, 70.461, 77.946 |
| Unit cell angles | 90.00, 92.91, 90.00 |
Refinement procedure
| Resolution | 43.726 - 2.860 |
| Rwork | 0.197 |
| R-free | 0.27780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.652 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.960 |
| High resolution limit [Å] | 2.860 | 2.860 |
| Rmerge | 0.066 | 0.574 |
| Rmeas | 0.081 | 0.705 |
| Rpim | 0.047 | 0.404 |
| Number of reflections | 18505 | 1834 |
| <I/σ(I)> | 8.9 | 1.7 |
| Completeness [%] | 96.7 | 99 |
| Redundancy | 2.9 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 23% peg 3350, 0.6 M sodium formate, 10 mM DTT |
