7QHZ
Crystal structure of KLK6 in complex with compound DKFZ917
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-10 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.873 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.500, 48.230, 108.390 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.030 - 1.500 |
R-factor | 0.1841 |
Rwork | 0.182 |
R-free | 0.21900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vfe |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 36.030 | 36.030 | 1.540 |
High resolution limit [Å] | 1.500 | 6.700 | 1.500 |
Rmerge | 0.215 | 0.094 | 0.928 |
Rmeas | 0.263 | 0.116 | 1.241 |
Total number of observations | 183083 | ||
Number of reflections | 66510 | 767 | 3302 |
<I/σ(I)> | 6.44 | 22.4 | 0.71 |
Completeness [%] | 91.9 | 94.6 | 61.5 |
Redundancy | 2.753 | 2.849 | 1.686 |
CC(1/2) | 0.929 | 0.937 | 0.342 |
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 |