5YE8
The crystal structure of Lp-PLA2 in complex with a novel inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-06 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9798 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.869, 82.772, 96.655 |
| Unit cell angles | 90.00, 115.25, 90.00 |
Refinement procedure
| Resolution | 41.733 - 1.851 |
| R-factor | 0.1822 |
| Rwork | 0.181 |
| R-free | 0.21190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5i8p |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.038 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
| Rmerge | 0.085 | 0.046 | 1.070 |
| Rmeas | 0.092 | 0.050 | 1.201 |
| Rpim | 0.035 | 0.019 | 0.532 |
| Total number of observations | 449717 | ||
| Number of reflections | 69022 | 3535 | 3341 |
| <I/σ(I)> | 7.5 | ||
| Completeness [%] | 98.4 | 97.9 | 95.2 |
| Redundancy | 6.5 | 6.6 | 4.6 |
| CC(1/2) | 0.998 | 0.634 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M MOPS pH 6.6, 0.4M Li2SO4, 27% (w/v) (NH4)2SO4, 1M Na-Ac, 1.4% 1,4-butanediol |
