6XJS
Crystal Structure of KPT-330 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 | 106.044, 106.044, 305.622 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.203 - 1.942 |
R-factor | 0.2021 |
Rwork | 0.202 |
R-free | 0.24020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4hb2 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.558 |
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 | 0.103 | 0.028 | 3.273 |
Rmeas | 0.106 | 0.029 | 3.375 |
Rpim | 0.025 | 0.006 | 0.809 |
Number of reflections | 166432 | 7016 | 6418 |
<I/σ(I)> | 7.5 | ||
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 17.2 | 20.5 | 16.3 |
CC(1/2) | 1.000 | 0.477 |
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 |