6NGW

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-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 300K
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.034, 111.234, 164.404
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.617 - 1.858
R-factor	0.1759
Rwork	0.174
R-free	0.21240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.006
RMSD bond angle	0.938
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	1.910
High resolution limit [Å]	1.858	1.860
Rmerge	0.123	2.029
Rpim	0.036	0.891
Number of reflections	81145	4184
<I/σ(I)>	11.3	0.8
Completeness [%]	99.8	96.4
Redundancy	11.8	5.9
CC(1/2)	0.999	0.660

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