5UNW

Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-((methylamino)methyl)benzonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	51.461, 111.236, 163.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.907 - 2.044
R-factor	0.2055
Rwork	0.203
R-free	0.25320
RMSD bond length	0.008
RMSD bond angle	1.143
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	Aimless (0.5.25)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.120
High resolution limit [Å]	2.040	2.040
Rmerge	0.148	3.588
Number of reflections	60133
<I/σ(I)>	8.3	0.5
Completeness [%]	99.5	94.1
Redundancy	5.9	5.7
CC(1/2)	0.997	0.528

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	277	20-24% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 30 uM SDS, 5 mM GSH