6SHI
Human kallikrein 7 with aromatic coumarinic ester compound 2 covalently bound to H57
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.920172 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.640, 116.964, 291.268 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.600 - 1.850 |
| R-factor | 0.176 |
| Rwork | 0.176 |
| R-free | 0.20800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qxi |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.150 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.080 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.146 | 1.823 |
| Rmeas | 0.169 | 2.119 |
| Number of reflections | 177629 | 8592 |
| <I/σ(I)> | 9.5 | 1.1 |
| Completeness [%] | 99.8 | 98.7 |
| Redundancy | 7.4 | 7.3 |
| CC(1/2) | 0.997 | 0.423 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 2.9 M ammonium sulphate, 0.1 M HEPES, pH 8.5, 0.5- 2 % PEG 3350 |
