5UO6

Structure of human neuronal nitric oxide synthase heme domain in complex with (R)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile

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	2016-06-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.970, 124.701, 167.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.474 - 1.960
R-factor	0.1948
Rwork	0.192
R-free	0.24450
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.090
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	Aimless (0.5.26)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.000	2.020
High resolution limit [Å]	1.960	1.960
Rmerge	0.142	2.367
Number of reflections	80480
<I/σ(I)>	5.4	0.6
Completeness [%]	99.9	99.9
Redundancy	5.3	5.4
CC(1/2)	0.993	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris propane, 10% glycerol, 5 mM TCEP