8AQQ
SeMet-derived crystal structure of the N-terminal beta-hairpin docking (bHD) domain of the AerJ halogenase, from the aeruginosin biosynthetic assembly line
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 | 2019-07-22 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.976220 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.032, 57.722, 61.907 |
Unit cell angles | 90.00, 99.57, 90.00 |
Refinement procedure
Resolution | 48.350 - 1.680 |
R-factor | 0.19 |
Rwork | 0.188 |
R-free | 0.22920 |
Structure solution method | SAD |
Data reduction software | XDS (Mar 15, 2019) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHENIX (1.14-3260) |
Refinement software | PHENIX (1.18-3840) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 61.050 | 61.050 | 1.710 |
High resolution limit [Å] | 1.680 | 9.050 | 1.680 |
Rmerge | 0.203 | 0.057 | 4.671 |
Rmeas | 0.211 | 0.060 | 4.844 |
Rpim | 0.056 | 0.016 | 1.274 |
Total number of observations | 539586 | 3466 | 28430 |
Number of reflections | 39007 | 278 | 1982 |
<I/σ(I)> | 11.7 | 53.7 | 0.8 |
Completeness [%] | 100.0 | 99.8 | 99.9 |
Redundancy | 13.8 | 12.5 | 14.3 |
CC(1/2) | 0.998 | 0.999 | 0.238 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 293.15 | 0.1 M BICINE (pH 9.0), 2.4 M ammonium sulfate, final pH 9.0 |