5G6I

Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with 7-((3-(Methylamino)methyl)phenoxy)methyl)quinolin-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	CCD
Collection date	2015-12-04
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	80.670, 94.490, 61.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.558 - 1.981
R-factor	0.1691
Rwork	0.167
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lwa
RMSD bond length	0.008
RMSD bond angle	1.247
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.560	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.090	0.950
Number of reflections	33690
<I/σ(I)>	8.8	1.2
Completeness [%]	100.0	100
Redundancy	6.9	6.9

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