8V5B

Structure of the oxygen-insensitive NAD(P)H-dependent nitroreductase NfsB_Ec F70A/F108Y in complex with FMN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	87.220, 95.590, 112.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.790 - 1.980
R-factor	0.17296
Rwork	0.171
R-free	0.21912
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.595
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.220	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.151	0.814
Number of reflections	66067	4399
<I/σ(I)>	9.9	2.5
Completeness [%]	100.0	100
Redundancy	7.1	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	Sodium chloride, sodium acetate trihydrate, PEG 8000