8QYG

Crystal structure of Nitroreductase from Bacillus tequilensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9655
Spacegroup name	P 21 21 21
Unit cell lengths	52.472, 84.279, 100.606
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.500 - 1.150
R-factor	0.12431
Rwork	0.123
R-free	0.14907
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.811
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.500	1.170
High resolution limit [Å]	1.150	1.150
Rmerge	0.075	0.575
Rmeas	0.088	0.679
Rpim	0.044	0.354
Total number of observations		26982
Number of reflections	157718	7745
<I/σ(I)>	10	1.9
Completeness [%]	99.6
Redundancy	3.8	3.5
CC(1/2)	0.998	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.2 M Magnesium chloride, 20% PEG3350, MES buffer Ph 6.0