6NGI

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(4-methylmorpholin-3-yl)ethyl)phenethyl)-4-methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.290, 122.190, 164.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.271 - 1.800
R-factor	0.1856
Rwork	0.184
R-free	0.22090
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ad7
RMSD bond length	0.007
RMSD bond angle	0.969
Data reduction software	MOSFLM
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	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.098	1.956
Rpim	0.078	1.696
Number of reflections	97975	4560
<I/σ(I)>	6.4	0.5
Completeness [%]	99.4	95.4
Redundancy	4.5	4
CC(1/2)	0.994	0.416

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris propane, 10% glycerol, 5 mM TCEP