4D3I

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6,6'-((5-(aminomethyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4- methylpyridin-2-amine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-19
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 2
Unit cell lengths	80.510, 94.940, 63.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.138 - 2.090
R-factor	0.17
Rwork	0.167
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lwa
RMSD bond length	0.008
RMSD bond angle	1.238
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.140	2.150
High resolution limit [Å]	2.090	2.090
Rmerge	0.130	0.880
Number of reflections	29389
<I/σ(I)>	5.2	1.1
Completeness [%]	99.7	99.8
Redundancy	4.2	4.2

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