6BJT

The structure of AtzH: a little known member of the atrazine breakdown pathway

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95374
Spacegroup name	C 2 2 21
Unit cell lengths	71.465, 74.977, 96.221
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.730 - 1.800
R-factor	0.16459
Rwork	0.162
R-free	0.20645
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rcd
RMSD bond length	0.017
RMSD bond angle	1.677
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.730	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.156	1.549
Rpim	0.063	0.622
Number of reflections	24359	1442
<I/σ(I)>	11.2	2.2
Completeness [%]	100.0	100
Redundancy	13.3	13.7
CC(1/2)	0.998	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The protein was concentrated to 4 mg/mL and set up with and equal volume of reservoir (150 nL plus 150 nL) with the reservoir contents being: 200 mM ammonium acetate, 30% PEG 4000, 100 mM sodium acetate buffer at pH 5.0