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 |