6QHA
Crystal Structure of Human Kallikrein 6 in complex with GSK3205388B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-06-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.660, 45.850, 90.000 |
| Unit cell angles | 90.00, 94.06, 90.00 |
Refinement procedure
| Resolution | 47.510 - 1.820 |
| R-factor | 0.215 |
| Rwork | 0.213 |
| R-free | 0.24800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1lo6 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.3) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.510 | 1.890 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.074 | 0.639 |
| Rmeas | 0.089 | 0.825 |
| Rpim | 0.048 | 0.512 |
| Number of reflections | 130100 | 7335 |
| <I/σ(I)> | 10.3 | 1.3 |
| Completeness [%] | 94.4 | 75.5 |
| Redundancy | 3.2 | 2.4 |
| CC(1/2) | 0.996 | 0.655 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.6 | 293 | 100mM Tris-HCl pH 8.6, PEG 4000 18-28% |
