8DIL

Crystal structure of putative nitroreductase from Salmonella enterica

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-19
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97926
Spacegroup name	P 1 21 1
Unit cell lengths	42.588, 72.719, 172.854
Unit cell angles	90.00, 93.94, 90.00

Refinement procedure

Resolution	45.090 - 1.800
R-factor	0.2302
Rwork	0.228
R-free	0.27410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bm1
RMSD bond length	0.003
RMSD bond angle	0.561
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.128	0.073	0.643
Rmeas	0.140	0.079	0.723
Rpim	0.055	0.030	0.322
Total number of observations	571955
Number of reflections	95785	4963	4627
<I/σ(I)>	5
Completeness [%]	98.3	98.8	94.2
Redundancy	6	6.7	4.3
CC(1/2)		0.995	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	20% PEG3350, 0.2M Lithium Citrate