7QI0
Crystal structure of KLK6 in complex with compound DKFZ918
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-10 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.873 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 62.410, 46.860, 68.230 |
Unit cell angles | 90.00, 92.32, 90.00 |
Refinement procedure
Resolution | 37.460 - 1.880 |
R-factor | 0.1925 |
Rwork | 0.190 |
R-free | 0.23250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vfe |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2-4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.460 | 37.460 | 1.930 |
High resolution limit [Å] | 1.880 | 8.410 | 1.880 |
Rmerge | 0.109 | 0.036 | 1.254 |
Rmeas | 0.119 | 0.041 | 1.391 |
Total number of observations | 208040 | ||
Number of reflections | 32018 | 365 | 2089 |
<I/σ(I)> | 9.07 | 30.66 | 0.87 |
Completeness [%] | 99.0 | 91 | 89.2 |
Redundancy | 6.498 | 5.03 | 5.243 |
CC(1/2) | 0.998 | 0.998 | 0.426 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 0.20 M trimethylamine N-oxide, 0.1 M Tris-HCl pH8.5, 20% PEG MME 2000 |