6I9A
Porphyromonas gingivalis gingipain K (Kgp) in complex with inhibitor KYT-36
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-09-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.670, 87.050, 129.210 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.190 - 1.200 |
| R-factor | 0.146 |
| Rwork | 0.146 |
| R-free | 0.14800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4rbm |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.170 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.200 | 1.270 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.065 | 0.726 |
| Rmeas | 0.068 | 0.800 |
| Number of reflections | 290672 | |
| <I/σ(I)> | 19.6 | 2.9 |
| Completeness [%] | 95.8 | 75.2 |
| Redundancy | 10.1 | 5.2 |
| CC(1/2) | 1.000 | 0.843 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 20% PEG 8000, 0.1 M HEPES, pH 7.5 |
