7T33

The structure of Haemophilus influenzae Rd KW20 nitroreductase complexed with nicotinic acid

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	2020-06-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 31
Unit cell lengths	57.084, 57.084, 121.459
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.448 - 2.301
R-factor	0.1886
Rwork	0.187
R-free	0.22120
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]	49.448	2.384
High resolution limit [Å]	2.300	2.301
Number of reflections	19464	1838
<I/σ(I)>	19.15
Completeness [%]	99.1	92.5
Redundancy	9.4	5.2
CC(1/2)	0.999	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277.15	0.2 M potassium sodium tartrate tetrahydrate, 0.1 M sodium citrate tribasic dihydrate pH 5.6 and 2.0 M ammonium sulfate