9FIS
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 | 2013-05-17 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.840, 70.580, 78.590 |
| Unit cell angles | 90.00, 92.96, 90.00 |
Refinement procedure
| Resolution | 52.780 - 2.770 |
| Rwork | 0.185 |
| R-free | 0.24330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.689 |
| 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] | 52.780 | 2.840 |
| High resolution limit [Å] | 2.770 | 2.770 |
| Rmerge | 0.127 | 0.768 |
| Number of reflections | 20568 | 1516 |
| <I/σ(I)> | 6.8 | 1.5 |
| Completeness [%] | 97.9 | 98.6 |
| Redundancy | 3.2 | 3.3 |
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 |
