7AWV

Azoreductase (AzoRo) from Rhodococcus opacus 1CP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 62
Unit cell lengths	140.652, 140.652, 40.568
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.330 - 2.200
Rwork	0.216
R-free	0.26110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	homology model
RMSD bond length	0.011
RMSD bond angle	1.731
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.430	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.133	1.654
Rmeas	0.148	1.840
Rpim	0.063	0.795
Number of reflections	23710	2347
<I/σ(I)>	10.7
Completeness [%]	99.9	100
Redundancy	5.6	5.3
CC(1/2)	0.997	0.530

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	292	16-20% of isopropanol, 12-16% PEG4000 and 0.1M of sodium acetate