5G6J

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-(2-(Methylamino)ethyl)phenoxy)methyl)quinolin-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	80.800, 95.010, 62.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.882 - 1.880
R-factor	0.1589
Rwork	0.157
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lwa
RMSD bond length	0.009
RMSD bond angle	1.288
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.180	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.050	0.690
Number of reflections	39424
<I/σ(I)>	14.7	2.3
Completeness [%]	99.4	99.5
Redundancy	5.5	5.7

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