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