6SHH
Human kallikrein 7 with aromatic coumarinic ester compound 1 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) | 0.9184 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.630, 116.410, 290.940 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.030 - 2.000 |
| R-factor | 0.19 |
| Rwork | 0.189 |
| R-free | 0.22600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qxi |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.270 |
| 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] | 48.490 | 2.040 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.330 | 4.121 |
| Rmeas | 0.370 | 4.638 |
| Rpim | 0.166 | |
| Number of reflections | 138723 | 5745 |
| <I/σ(I)> | 5.8 | 0.5 |
| Completeness [%] | 99.2 | 84.1 |
| Redundancy | 9.4 | 8.5 |
| CC(1/2) | 0.993 | 0.229 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 2.9 M ammonium sulphate, 0.1 M HEPES, pH 8.5, 0.5- 2 % PEG 3350 |
