5I9I
Crystal structure of LP_PLA2 in complex with Darapladib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-15 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9791 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 115.900, 82.410, 96.470 |
Unit cell angles | 90.00, 115.50, 90.00 |
Refinement procedure
Resolution | 44.064 - 2.700 |
R-factor | 0.193 |
Rwork | 0.191 |
R-free | 0.26130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3d59 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.208 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.064 | 2.770 | |
High resolution limit [Å] | 2.700 | 12.070 | 2.700 |
Rmerge | 0.094 | 0.028 | 0.392 |
Number of reflections | 22260 | ||
<I/σ(I)> | 8.59 | 22.72 | 2.6 |
Completeness [%] | 95.5 | 93.6 | 96.9 |
Redundancy | 1.96 | ||
CC(1/2) | 0.985 |
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 |