4BN9

Nitroreductase CinD from Lactococcus lactis in complex with nicotinic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Detector	DECTRIS PILATUS 2M
Spacegroup name	C 2 2 21
Unit cell lengths	53.811, 122.626, 68.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.064 - 2.084
R-factor	0.1769
Rwork	0.175
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wqf
RMSD bond length	0.003
RMSD bond angle	0.688
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.210
High resolution limit [Å]	2.080	2.080
Rmerge	0.060	0.420
Number of reflections	13766
<I/σ(I)>	19.92	3.75
Completeness [%]	98.5	97
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1