4UG5

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-(2-(5-(2-(2-amino-6-methylpyridin-4-yl)ethyl)pyridin-3-yl)ethyl)-4- methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-15
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 2
Unit cell lengths	80.290, 94.920, 61.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.974 - 2.352
R-factor	0.2132
Rwork	0.210
R-free	0.27060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3t
RMSD bond length	0.002
RMSD bond angle	0.834
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.500	2.440
High resolution limit [Å]	2.350	2.350
Rmerge	0.040	0.140
Number of reflections	20017
<I/σ(I)>	10.2	3
Completeness [%]	99.7	99.8
Redundancy	3.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		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