7T2Z

The structure of Haemophilus influenzae Rd KW20 nitroreductase complexed with 1-methyl-5-nitroimidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 31
Unit cell lengths	57.315, 57.315, 121.007
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.648 - 2.255
R-factor	0.1804
Rwork	0.178
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wt2
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.648	2.374
High resolution limit [Å]	2.255	2.255
Number of reflections	20949	2086
<I/σ(I)>	7.82
Completeness [%]	99.9	99.05
Redundancy	5.2	5
CC(1/2)	0.976	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277.15	8% v/v tacsimateTM pH 5.0 and 20% w/v polyethylene glycol 3,350