6LIL
Crystal structure of human PDK2 complexed with an allosteric inhibitor compound 8c
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
| Synchrotron site | PAL/PLS |
| Beamline | 7A (6B, 6C1) |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-05-09 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 |
| Unit cell lengths | 52.778, 52.839, 92.145 |
| Unit cell angles | 88.20, 78.00, 60.93 |
Refinement procedure
| Resolution | 29.800 - 1.930 |
| R-factor | 0.1933 |
| Rwork | 0.191 |
| R-free | 0.23140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mp2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.528 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.960 |
| High resolution limit [Å] | 1.930 | 5.240 | 1.930 |
| Rmerge | 0.104 | 0.050 | 1.231 |
| Rmeas | 0.122 | 0.059 | 1.437 |
| Rpim | 0.063 | 0.032 | 0.738 |
| Total number of observations | 232168 | ||
| Number of reflections | 62684 | 3114 | 3162 |
| <I/σ(I)> | 9.9 | ||
| Completeness [%] | 97.5 | 96.8 | 96.3 |
| Redundancy | 3.7 | 3.4 | 3.7 |
| CC(1/2) | 0.995 | 0.682 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2M Ammonium citrate tribasic pH 7.0, 20% w/v Polyethylene glycol 3,350 |
