8AVZ
Crystal structure of PksD, the trans-acting acyl hydrolase domain from the bacillaene trans-AT PKS (SeMet derivative)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-30 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.91188 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 207.708, 83.564, 145.742 |
Unit cell angles | 90.00, 119.71, 90.00 |
Refinement procedure
Resolution | 59.790 - 1.960 |
R-factor | 0.1798 |
Rwork | 0.179 |
R-free | 0.20280 |
Structure solution method | SAD |
Data reduction software | XDS (Mar 15, 2019) |
Data scaling software | Aimless (1.12.2) |
Phasing software | PHENIX (1.14) |
Refinement software | PHENIX (1.19.2-4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 90.200 | 90.200 | 1.990 |
High resolution limit [Å] | 1.960 | 10.740 | 1.960 |
Rmerge | 0.120 | 0.057 | 2.386 |
Rmeas | 0.125 | 0.060 | 2.485 |
Rpim | 0.034 | 0.016 | 0.688 |
Total number of observations | 2104939 | 13339 | 98375 |
Number of reflections | 155431 | 1023 | 7639 |
<I/σ(I)> | 13.6 | 40.6 | 1.2 |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 13.5 | 13 | 12.9 |
CC(1/2) | 0.999 | 0.999 | 0.675 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293.15 | 0.1 M Tris pH 8.5, 7% (w/v) PEG 8000; streak-seeded with native crystals |