4UG8

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-(5-((3R,4R)-4-((6-azanyl-4-methyl-pyridin-2-yl)methyl)pyrrolidin-3- yl)oxypentyl)-4-methyl-pyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-08
Detector	PILATUS
Spacegroup name	P 21 21 2
Unit cell lengths	80.550, 95.190, 62.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.092 - 1.888
R-factor	0.1889
Rwork	0.187
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3t
RMSD bond length	0.007
RMSD bond angle	1.194
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.090	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.070
Number of reflections	38817
<I/σ(I)>	9.8	0.7
Completeness [%]	97.6	96.3
Redundancy	4.3	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	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