8AW0
Crystal structure of PksD, the trans-acting acyl hydrolase domain from the bacillaene trans-AT PKS (native)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-05-02 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.976280 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 151.202, 163.330, 186.871 |
Unit cell angles | 90.00, 104.50, 90.00 |
Refinement procedure
Resolution | 51.080 - 2.200 |
R-factor | 0.1993 |
Rwork | 0.198 |
R-free | 0.22730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | SeMet-derived PksD |
Data reduction software | XDS (Mar 15, 2019) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18.2-3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 90.460 | 90.460 | 2.240 |
High resolution limit [Å] | 2.200 | 12.050 | 2.200 |
Rmerge | 0.064 | 0.019 | 2.815 |
Rmeas | 0.069 | 0.021 | 3.166 |
Rpim | 0.026 | 0.008 | 1.411 |
Total number of observations | 1524232 | 9822 | 47635 |
Number of reflections | 220807 | 1410 | 10069 |
<I/σ(I)> | 15.2 | 72.2 | 0.5 |
Completeness [%] | 99.5 | 99.6 | 91.6 |
Redundancy | 6.9 | 7 | 4.7 |
CC(1/2) | 0.999 | 0.999 | 0.223 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293.15 | 0.1 M Tris pH 8.5, 10% (w/v) PEG 8000 |