7JH4

Crystal structure of NAD(P)H-flavin oxidoreductase (NfoR) from S. aureus complexed with reduced FMN and NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-21
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	174.802, 84.844, 107.701
Unit cell angles	90.00, 124.30, 90.00

Refinement procedure

Resolution	36.100 - 2.000
R-factor	0.1712
Rwork	0.169
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hay
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	2.000	5.480	2.020
Rmerge	0.058	0.045	0.802
Rmeas	0.068	0.053	0.957
Rpim	0.035	0.028	0.516
Number of reflections	84335	4271	3284
<I/σ(I)>	8.8
Completeness [%]	95.9	94.4	75.1
Redundancy	3.7	3.6	3.1
CC(1/2)		0.994	0.588

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	30% PEG4000, 210 mM ammonium acetate, 100 mM sodium citrate, pH 5.6