8WSM
NLRP3 NACHT domain in complex with compound 32
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL32XU |
Synchrotron site | SPring-8 |
Beamline | BL32XU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-02-15 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.0 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 96.997, 96.997, 266.057 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 84.000 - 2.700 |
R-factor | 0.2149 |
Rwork | 0.213 |
R-free | 0.24820 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.515 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 84.000 | 2.799 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.016 | 0.230 |
Rmeas | 0.023 | 0.320 |
Rpim | 0.016 | 0.230 |
Number of reflections | 21147 | 2032 |
<I/σ(I)> | 17.03 | 2.29 |
Completeness [%] | 99.8 | 98.98 |
Redundancy | 2 | 2 |
CC(1/2) | 1.000 | 0.912 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.1 M Tris pH 7.5, 1.2 M sodium citrate |