5JAD
Compound binding to Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2)discovered through fragment screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-X |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-04-15 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5417 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 98.970, 91.029, 51.191 |
| Unit cell angles | 90.00, 112.05, 90.00 |
Refinement procedure
| Resolution | 32.310 - 2.050 |
| R-factor | 0.247 |
| Rwork | 0.245 |
| R-free | 0.29800 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.080 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.000 | 2.070 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.093 | 0.519 |
| Number of reflections | 103331 | |
| <I/σ(I)> | 8.6 | 2.3 |
| Completeness [%] | 97.4 | 88.7 |
| Redundancy | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 297 | 1.2M NaCl, 0.1M HEPES/NaOHpH=7.4, 28.8%w/v PEG 3350 |
