6NGX

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(2,3-difluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-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	2017-11-20
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.024, 111.008, 164.397
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.996 - 1.773
R-factor	0.1795
Rwork	0.178
R-free	0.21120
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.007
RMSD bond angle	0.945
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	1.820
High resolution limit [Å]	1.770	1.770
Rmerge	0.108	5.302
Rpim	0.033	1.667
Number of reflections	92790	4129
<I/σ(I)>	12.2	0.6
Completeness [%]	99.5	90.1
Redundancy	11.8	10.1
CC(1/2)	0.999	0.563

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