5YE7
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 BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-01-14 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9791 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.830, 83.426, 96.760 |
| Unit cell angles | 90.00, 114.95, 90.00 |
Refinement procedure
| Resolution | 43.865 - 2.312 |
| R-factor | 0.1837 |
| Rwork | 0.181 |
| R-free | 0.24430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5i8p |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.884 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 6.240 | 2.300 |
| Rmerge | 0.162 | 0.047 | 0.976 |
| Rmeas | 0.190 | 0.056 | 1.144 |
| Rpim | 0.099 | 0.030 | 0.592 |
| Total number of observations | 130789 | ||
| Number of reflections | 36097 | 1864 | 1803 |
| <I/σ(I)> | 5 | ||
| Completeness [%] | 99.7 | 99.1 | 99.8 |
| Redundancy | 3.6 | 3.6 | 3.6 |
| CC(1/2) | 0.994 | 0.536 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 293 | 0.1M MOPS pH 6.6, 0.4M Li2SO4, 27% (w/v) (NH4)2SO4, 1M Na-Ac, 1.4% 1,4-butanediol |
