8Q5G

Crystal structure of nitroreductase from Bacillus tequilensis with covalent FMN

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	2023-02-23
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96546
Spacegroup name	P 21 21 21
Unit cell lengths	48.552, 62.638, 135.758
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.080 - 2.000
R-factor	0.19521
Rwork	0.193
R-free	0.23388
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.495
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.550	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.226	1.482
Rmeas	0.252	1.622
Rpim	0.107	0.648
Total number of observations	173576	13430
Number of reflections	28377	2089
<I/σ(I)>	13.7	2.9
Completeness [%]	98.5
Redundancy	6.1	6.4
CC(1/2)	0.885	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	25% PEG1500 and PCB buffer pH 6-8