4UG6

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6,6'-(pyridine-3,5-diyldiethane-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	81.460, 95.435, 63.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.115 - 1.810
R-factor	0.1936
Rwork	0.192
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.706
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	1.850	1.850
High resolution limit [Å]	1.810	1.810
Rmerge	0.260	1.210
Number of reflections	45754
<I/σ(I)>	5.4	1.1
Completeness [%]	100.0	99.9
Redundancy	4.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		pH 7.0