9FIT
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 | ROTATING ANODE |
| Source details | BRUKER X8 PROTEUM |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-08-11 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.764, 67.688, 77.513 |
| Unit cell angles | 90.00, 90.54, 90.00 |
Refinement procedure
| Resolution | 21.660 - 2.700 |
| Rwork | 0.273 |
| R-free | 0.32810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.880 |
| Data reduction software | SAINT |
| Data scaling software | SADABS |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 21.660 | 2.300 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.169 | 0.539 |
| Number of reflections | 37692 | 4455 |
| <I/σ(I)> | 5.91 | 1.55 |
| Completeness [%] | 95.4 | 91 |
| Redundancy | 3.81 | 2.17 |
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 |
