6XJR
Crystal Structure of KPT-185 bound to CRM1 (E582K, 537-DLTVK-541 to GLCEQ)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2018-06-01 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 105.992, 105.992, 306.033 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.254 - 1.941 |
| R-factor | 0.1941 |
| Rwork | 0.194 |
| R-free | 0.22630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hb2 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.550 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 40.000 | 1.970 |
| High resolution limit [Å] | 1.940 | 5.260 | 1.940 |
| Rmerge | 0.089 | 0.028 | 2.923 |
| Rmeas | 0.092 | 0.028 | 3.000 |
| Rpim | 0.021 | 0.006 | 0.660 |
| Total number of observations | 2178775 | ||
| Number of reflections | 123500 | 7012 | 5821 |
| <I/σ(I)> | 8.8 | ||
| Completeness [%] | 95.5 | 99.9 | 91.1 |
| Redundancy | 17.6 | 20.8 | 17.9 |
| CC(1/2) | 0.999 | 0.486 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295 | 17% (weight/vol) PEG3350, 100 mM Bis-Tris (pH 6.4), 200 mM ammonium nitrate, and 10 mM Spermine HCl |
