7TSB

Structure of rat neuronal nitric oxide synthase R349A heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)pyridin-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	2021-02-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	48.759, 114.195, 164.459
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.963 - 1.818
R-factor	0.2152
Rwork	0.213
R-free	0.24750
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.007
RMSD bond angle	0.980
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]	53.963	57.100	1.860
High resolution limit [Å]	1.818	9.090	1.820
Rmerge	0.089	0.036	2.184
Rmeas	0.093	0.038	2.313
Rpim	0.029	0.011	0.744
Total number of observations		3948	22223
Number of reflections	41724	395	2351
<I/σ(I)>	10.1	46.5	1
Completeness [%]	99.7	98.8	96.8
Redundancy	10.2	10	9.5
CC(1/2)	0.999	0.999	0.863

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