5G6K

Structure of Bacillus subtilis Nitric Oxide Synthase I218V 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 BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-15
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	80.590, 95.060, 62.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.770 - 1.951
R-factor	0.1718
Rwork	0.169
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lwa
RMSD bond length	0.014
RMSD bond angle	1.578
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.770	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.070	1.430
Number of reflections	35577
<I/σ(I)>	9.6	0.8
Completeness [%]	100.0	100
Redundancy	4.4	4.5

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