4LWB

Structure of Bacillus subtilis nitric oxide synthase in complex with 6-((((3R,5S)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-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	2012-07-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	80.270, 95.078, 62.739
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.900 - 2.150
R-factor	0.18766
Rwork	0.185
R-free	0.23292
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fbz
RMSD bond length	0.015
RMSD bond angle	2.185
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	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.133	0.133
Number of reflections	26684
<I/σ(I)>	17.9	3.9
Completeness [%]	99.4	99.3
Redundancy	5.6	3.9

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