6QFH
Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK144.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-09-02 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.92 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.140, 47.400, 80.910 |
Unit cell angles | 90.00, 99.08, 90.00 |
Refinement procedure
Resolution | 32.040 - 1.650 |
R-factor | 0.188 |
Rwork | 0.187 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1lo6 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.080 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.6) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.520 | 35.520 | 1.690 |
High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
Rmerge | 0.037 | 0.028 | 0.367 |
Rmeas | 0.046 | 0.035 | 0.500 |
Rpim | 0.026 | 0.020 | 0.337 |
Total number of observations | 108570 | ||
Number of reflections | 44841 | 567 | 1693 |
<I/σ(I)> | 16.2 | ||
Completeness [%] | 85.5 | 89.6 | 44.2 |
Redundancy | 2.4 | 2.7 | 1.5 |
CC(1/2) | 0.998 | 0.997 | 0.625 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.6 | 293 | 100mM Tris-HCl pH 8.6, PEG 4000 18-28% |