8RI2
Crystal structure of NLRP3 in complex with inhibitor NP3-562
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 96.238, 96.238, 267.973 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 79.580 - 2.800 |
| R-factor | 0.2265 |
| Rwork | 0.224 |
| R-free | 0.27020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.860 |
| Data reduction software | XDS (2015) |
| Data scaling software | XSCALE (2015) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 83.340 | 2.870 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.330 | 4.600 |
| Rmeas | 0.340 | 4.730 |
| Number of reflections | 18959 | 1359 |
| <I/σ(I)> | 11.7 | 0.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 19.1 | 18.1 |
| CC(1/2) | 0.998 | 0.480 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | protein: well = 1: 1 well: 1.94 M Ammonium citrate pH 7.0 protein: 7 mg/ml protein copurified with 1 uM inhibitor |
