4D3O

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-(3-(2-(1H-Pyrrolo(2,3-b)pyridin-6-yl)ethyl)-5-(aminomethyl) phenethyl)-4-methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-15
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	79.853, 93.453, 62.483
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.727 - 1.900
R-factor	0.1687
Rwork	0.167
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lwa
RMSD bond length	0.007
RMSD bond angle	1.270
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.210	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.140	0.350
Number of reflections	37512
<I/σ(I)>	8.9	3
Completeness [%]	99.4	95.7
Redundancy	5.6	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