5G6O

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with two molecules of 7-((4-(Dimethylamino)methyl)phenoxy)methyl)quinolin- 2- amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-04
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	80.747, 94.820, 62.183
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.702 - 1.719
R-factor	0.1884
Rwork	0.186
R-free	0.22560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lwa
RMSD bond length	0.016
RMSD bond angle	1.678
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.700	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.080	0.530
Number of reflections	51182
<I/σ(I)>	7.6	0.8
Completeness [%]	99.4	96.5
Redundancy	4.7	2.6

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