9FIO
Structure-guided discovery of selective USP7 inhibitors with in vivo activity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-05-11 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 106.260, 69.910, 75.550 |
| Unit cell angles | 90.00, 132.31, 90.00 |
Refinement procedure
| Resolution | 29.194 - 2.600 |
| Rwork | 0.224 |
| R-free | 0.32060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.522 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.200 | 2.610 |
| High resolution limit [Å] | 2.460 | 2.460 |
| Rmerge | 0.043 | 1.106 |
| Number of reflections | 99294 | 8523 |
| <I/σ(I)> | 8.99 | 0.83 |
| Completeness [%] | 93.9 | 90.6 |
| Redundancy | 1.81 |
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 |
