7S3Y

Structure ofrat neuronal nitric oxide synthase heme domain in complex with 7-((3-(2-(6-aminopyridin-2-yl)ethyl)phenoxy)methyl)quinolin-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	2017-12-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.430, 110.381, 163.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.887 - 2.080
R-factor	0.192
Rwork	0.190
R-free	0.23400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.966
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.32)
Refinement software	PHENIX (1.11.1-2575_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.720	65.720	2.140
High resolution limit [Å]	2.080	9.070	2.080
Rmerge	0.151	0.032	2.936
Rmeas	0.166	0.036	3.231
Rpim	0.070	0.016	1.332
Total number of observations		3914	23883
Number of reflections	105537	777	4248
<I/σ(I)>	8	28.1	0.7
Completeness [%]	98.4	97.5	97.7
Redundancy	5.5	5	5.6
CC(1/2)	0.997	0.999	0.432

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.8	277	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH