6XJU
Crystal Structure of KPT-8602 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 | 2017-06-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9795 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 105.965, 105.965, 305.398 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.175 - 2.193 |
R-factor | 0.1999 |
Rwork | 0.199 |
R-free | 0.22540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4hb2 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.624 |
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 | 2.240 |
High resolution limit [Å] | 2.193 | 5.970 | 2.200 |
Rmerge | 0.152 | 0.072 | 7.424 |
Rmeas | 0.157 | 0.075 | 7.668 |
Rpim | 0.040 | 0.020 | 1.905 |
Number of reflections | 135769 | 4926 | 4413 |
<I/σ(I)> | 4.9 | ||
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 15.8 | 15.1 | 15.9 |
CC(1/2) | 0.997 | 0.709 |
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 |