9FIR
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 I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-10-29 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.940, 66.780, 76.310 |
| Unit cell angles | 90.00, 94.60, 90.00 |
Refinement procedure
| Resolution | 54.400 - 2.760 |
| Rwork | 0.214 |
| R-free | 0.32160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.230 |
| Data reduction software | XDS |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.400 | 2.830 |
| High resolution limit [Å] | 2.760 | 2.760 |
| Rmerge | 0.134 | 0.737 |
| Number of reflections | 18158 | 1375 |
| <I/σ(I)> | 8.6 | 2 |
| Completeness [%] | 97.0 | 99.2 |
| Redundancy | 3 | 3.2 |
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 |
