7S3X

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-(((pyridin-2-ylmethyl)amino)methyl)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	2017-08-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.780, 111.360, 163.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.372 - 1.950
R-factor	0.2005
Rwork	0.198
R-free	0.24440
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.007
RMSD bond angle	0.982
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]	65.980	65.980	1.990
High resolution limit [Å]	1.950	9.350	1.950
Rmerge	0.152	0.042	4.424
Rmeas	0.171	0.047	5.043
Rpim	0.076	0.020	2.355
Total number of observations		3525	19077
Number of reflections	129258	711	4402
<I/σ(I)>	5.7	18.6	0.4
Completeness [%]	99.4	96.9	98.9
Redundancy	4.8	5	4.3
CC(1/2)	0.994	0.998	0.349

Crystallization Conditions

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