6PN7

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(thiazol-4-ylmethoxy)phenyl)-4-methylquinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	51.889, 111.301, 164.566
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.067 - 1.878
R-factor	0.2093
Rwork	0.207
R-free	0.24980
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.11.1-2575_1496: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	1.930
High resolution limit [Å]	1.878	1.878
Rmerge	0.126	5.420
Rpim	0.057	2.436
Number of reflections	78591	4312
<I/σ(I)>	7.1	0.3
Completeness [%]	99.8	97
Redundancy	5.9	5.7
CC(1/2)	0.995	0.432

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