6QFG
Crystal Structure of Human Kallikrein 6 (I218Y) 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 | 2018-05-12 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.400, 45.900, 89.350 |
| Unit cell angles | 90.00, 93.64, 90.00 |
Refinement procedure
| Resolution | 58.290 - 1.680 |
| R-factor | 0.193 |
| Rwork | 0.191 |
| R-free | 0.21900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1lo6 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 58.320 | 58.320 | 1.720 |
| High resolution limit [Å] | 1.680 | 7.510 | 1.680 |
| Rmerge | 0.039 | 0.030 | 0.434 |
| Rmeas | 0.047 | 0.037 | 0.584 |
| Rpim | 0.026 | 0.022 | 0.387 |
| Total number of observations | 145045 | ||
| Number of reflections | 51138 | 660 | 2505 |
| <I/σ(I)> | 12.4 | ||
| Completeness [%] | 94.4 | 99.8 | 63.6 |
| Redundancy | 2.8 | 3.1 | 1.7 |
| CC(1/2) | 0.994 | 0.932 | 0.620 |
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% |
