4D7I

Structure of Bacillus subtilis nitric oxide synthase I218V in complex with 6-(4-(((3-Fluorophenethyl)amino)methyl)phenyl)-4-methylpyridin-2- amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-21
Detector	ADSC CCD
Spacegroup name	P 21 21 2
Unit cell lengths	80.560, 95.050, 61.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.944 - 1.960
R-factor	0.1916
Rwork	0.189
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ENRTY 4LWA
RMSD bond length	0.008
RMSD bond angle	1.186
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	2.010	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.140	1.500
Number of reflections	34480
<I/σ(I)>	7.3	1
Completeness [%]	99.6	100
Redundancy	4.3	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298	60 MM BIS-TRIS METHANE, 40 MM CITRIC ACID, 20% PEG3350, 1.9% 1-PROPANOL, PH 7.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K