7QFT
Crystal structure of KLK6 in complex with compound 16a
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-04-22 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.965 |
Spacegroup name | P 1 |
Unit cell lengths | 38.370, 39.970, 65.070 |
Unit cell angles | 81.90, 84.95, 70.71 |
Refinement procedure
Resolution | 64.360 - 1.470 |
R-factor | 0.1735 |
Rwork | 0.172 |
R-free | 0.20420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vfe |
RMSD bond length | 0.007 |
RMSD bond angle | 1.237 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 64.360 | 64.360 | 1.510 |
High resolution limit [Å] | 1.470 | 6.590 | 1.470 |
Rmerge | 0.082 | 0.045 | 1.214 |
Rmeas | 0.097 | 0.053 | 1.451 |
Total number of observations | 196458 | ||
Number of reflections | 57658 | 670 | 3572 |
<I/σ(I)> | 9.2 | 23.6 | 1.3 |
Completeness [%] | 94.7 | 99.1 | 79.7 |
Redundancy | 3.407 | 3.716 | 3.173 |
CC(1/2) | 0.995 | 0.995 | 0.360 |
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 |