7S3Z

Structure of rat neuronal nitric oxide synthase heme domain in complex with N2-((3-((2-aminoquinolin-7-yl)methoxy)phenoxy)methyl)pyridine-2,6-diamine

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	CCD
Collection date	2018-06-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	52.173, 111.893, 164.775
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.194 - 1.730
R-factor	0.1976
Rwork	0.196
R-free	0.23520
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	0.922
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.1)
Refinement software	PHENIX (1.11.1-2575_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.194	39.190	1.760
High resolution limit [Å]	1.730	9.470	1.730
Rmerge	0.068	0.018	2.970
Rmeas	0.076	0.020	3.398
Rpim	0.032	0.008	1.605
Number of reflections	184039	730	4817
<I/σ(I)>	13
Completeness [%]	99.8	98.8	96.9
Redundancy	5.8	5.5	4
CC(1/2)	0.860	1.000	0.425

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