5G6Q

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(((5-((Methylamino)methyl)pyridin-3-yl)oxy)methyl) quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-31
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	80.680, 94.880, 62.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.698 - 2.030
R-factor	0.1804
Rwork	0.178
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lwa
RMSD bond length	0.003
RMSD bond angle	0.954
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.700	2.080
High resolution limit [Å]	2.030	2.030
Rmerge	0.080	0.560
Number of reflections	31287
<I/σ(I)>	10	2.1
Completeness [%]	99.4	99.9
Redundancy	3.8	3.8

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