7UAN

Structure of rat neuronal nitric oxide synthase R349A heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-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	2022-02-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	49.103, 114.517, 164.459
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.608 - 1.697
R-factor	0.2243
Rwork	0.222
R-free	0.25740
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.007
RMSD bond angle	0.952
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.608	39.600	1.730
High resolution limit [Å]	1.697	8.980	1.697
Rmerge	0.131	0.051	4.516
Rmeas	0.137	0.054	5.073
Rpim	0.038	0.015	2.233
Number of reflections	51335	413	2392
<I/σ(I)>	9.1		0.3
Completeness [%]	99.2	99	88.8
Redundancy	12.1	11.8	4.8
CC(1/2)	0.999	0.999	0.395

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