4UGW

Structure of Y357F Bacillus subtilis Nitric Oxide Synthase in complex with 6-(5-((3R,4R)-4-((6-azanyl-4-methyl-pyridin-2-yl)methyl) pyrrolidin-3-yl)oxypentyl)-4-methyl-pyridin-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	2015-02-04
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 2
Unit cell lengths	80.520, 94.770, 61.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.556 - 1.901
R-factor	0.1571
Rwork	0.155
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d3t
RMSD bond length	0.012
RMSD bond angle	1.551
Data reduction software	MOSFLM
Data scaling software	Aimless
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.560	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.070	0.560
Number of reflections	37791
<I/σ(I)>	8.1	1.7
Completeness [%]	99.8	99.8
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		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