6D63

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	2018-03-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	P 1 21 1
Unit cell lengths	99.724, 74.656, 103.611
Unit cell angles	90.00, 96.69, 90.00

Refinement procedure

Resolution	50.100 - 2.300
R-factor	0.25062
Rwork	0.249
R-free	0.28608
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bju
RMSD bond length	0.011
RMSD bond angle	1.363
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.100	2.350
High resolution limit [Å]	2.300	2.300
Rmerge	0.267	1.402
Rpim	0.109	0.561
Number of reflections	67480	4520
<I/σ(I)>	6.6	1.6
Completeness [%]	100.0	100
Redundancy	6.9	7.1
CC(1/2)	0.986	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Protein was at 4 mg/mL and added in equal volume (150 plus 150 nL) to reservoir in sitting drops at 20 C. Reservoir contained 20% PEG 3350 and 0.2 M diammonium tartrate