4D3J

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6,6'-(2,2'-(5-amino-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 BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-04
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	80.623, 95.008, 62.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.109 - 1.670
R-factor	0.166
Rwork	0.165
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lwa
RMSD bond length	0.007
RMSD bond angle	1.169
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.110	37.110
High resolution limit [Å]	1.670	1.670
Rmerge	0.040	1.120
Number of reflections	56580
<I/σ(I)>	17.74	1.1
Completeness [%]	99.8	99.8
Redundancy	4.1	4.1

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