4LWA

Structure of Bacillus subtilis nitric oxide synthase in complex with ((2S, 3S)-1,3-bis((6-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methylpyridin-2-yl)methoxy)-2-aminobutane

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	2012-03-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1271
Spacegroup name	P 21 21 2
Unit cell lengths	80.648, 95.029, 63.031
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.710 - 2.060
R-factor	0.16648
Rwork	0.165
R-free	0.20148
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fbz
RMSD bond length	0.013
RMSD bond angle	2.112
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.060	2.060
Rmerge	0.076	0.259
Number of reflections	30635
<I/σ(I)>	26.5	3.8
Completeness [%]	99.9	100
Redundancy	5.4	4.5

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