4UGH

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)phenyl)-N1,N2- dimethylethane-1,2-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-07
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	80.540, 94.790, 62.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.826 - 1.994
R-factor	0.1646
Rwork	0.162
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3t
RMSD bond length	0.007
RMSD bond angle	1.202
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.830	2.050
High resolution limit [Å]	1.990	1.990
Rmerge	0.090	0.610
Number of reflections	32454
<I/σ(I)>	13.9	2.2
Completeness [%]	97.3	98.4
Redundancy	5.7	4

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