6CZP

2.2 Angstrom Resolution Crystal Structure Oxygen-Insensitive NAD(P)H-dependent Nitroreductase NfsB from Vibrio vulnificus in Complex with FMN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	118.769, 119.659, 131.175
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.910 - 2.240
R-factor	0.17962
Rwork	0.177
R-free	0.22392
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1icr
RMSD bond length	0.007
RMSD bond angle	1.249
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.129	0.768
Rmeas	0.138	0.826
Rpim	0.048	0.300
Number of reflections	88464	4360
<I/σ(I)>	38.3	3.1
Completeness [%]	100.0	100
Redundancy	7.8	7.3
CC(1/2)		0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	Protein: 17.0 mg/ml, 0.3M Sodium chloride, 0.01M HEPES pH 7.5, Screen: 0.2M Magnesium chloride, 0.1M Tris pH 8.5, 25% (w/v) PEG3350, Cryo: paratone