4UGK

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-31
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 2
Unit cell lengths	80.770, 94.760, 62.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.854 - 1.620
R-factor	0.1686
Rwork	0.167
R-free	0.19530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3t
RMSD bond length	0.007
RMSD bond angle	1.293
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.670	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.040
Number of reflections	60757
<I/σ(I)>	17.7	0.8
Completeness [%]	99.7	98.2
Redundancy	5.4	5.3

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