9FIP
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 | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-10-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 75.050, 68.280, 77.660 |
| Unit cell angles | 90.00, 92.00, 90.00 |
Refinement procedure
| Resolution | 77.610 - 3.060 |
| Rwork | 0.169 |
| R-free | 0.26390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.525 |
| 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] | 77.610 | 3.140 |
| High resolution limit [Å] | 3.060 | 3.060 |
| Rmerge | 0.108 | 0.619 |
| Number of reflections | 14565 | 1101 |
| <I/σ(I)> | 7.6 | |
| Completeness [%] | 96.9 | 98.8 |
| Redundancy | 2.8 | 3 |
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 |
