6NGE

Structure of human neuronal nitric oxide synthase R354A/G357D mutant 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	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.340, 121.045, 164.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.009 - 2.102
R-factor	0.1739
Rwork	0.172
R-free	0.21710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ad7
RMSD bond length	0.006
RMSD bond angle	0.943
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]	69.000	2.190
High resolution limit [Å]	2.102	2.100
Rmerge	0.254	2.639
Rpim	0.083	1.112
Number of reflections	61687	4378
<I/σ(I)>	7.2	0.7
Completeness [%]	99.7	96.4
Redundancy	10.5	6.6
CC(1/2)	0.991	0.449

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