6QFH
Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK144.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-09-02 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.140, 47.400, 80.910 |
| Unit cell angles | 90.00, 99.08, 90.00 |
Refinement procedure
| Resolution | 32.040 - 1.650 |
| R-factor | 0.188 |
| Rwork | 0.187 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1lo6 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.6) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.520 | 35.520 | 1.690 |
| High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
| Rmerge | 0.037 | 0.028 | 0.367 |
| Rmeas | 0.046 | 0.035 | 0.500 |
| Rpim | 0.026 | 0.020 | 0.337 |
| Total number of observations | 108570 | ||
| Number of reflections | 44841 | 567 | 1693 |
| <I/σ(I)> | 16.2 | ||
| Completeness [%] | 85.5 | 89.6 | 44.2 |
| Redundancy | 2.4 | 2.7 | 1.5 |
| CC(1/2) | 0.998 | 0.997 | 0.625 |
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% |
