8AQR

Native 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 I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.915870
Spacegroup name	P 1 21 1
Unit cell lengths	48.532, 57.391, 62.168
Unit cell angles	90.00, 99.68, 90.00

Refinement procedure

Resolution	61.280 - 1.460
R-factor	0.1981
Rwork	0.196
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AerJ bHD domain SeMet derivative
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18rc2-3799)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.280	61.280	1.490
High resolution limit [Å]	1.460	7.860	1.460
Rmerge	0.108	0.016	6.655
Rmeas	0.117	0.017	7.280
Rpim	0.045	0.006	2.914
Total number of observations	394159	2845	18519
Number of reflections	58560	409	3017
<I/σ(I)>	10.9	77.8	0.3
Completeness [%]	100.0	99.9	100
Redundancy	6.7	7	6.1
CC(1/2)	0.999	1.000	0.077

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