6NGC

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-4-methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-28
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.195
Spacegroup name	P 21 21 21
Unit cell lengths	52.070, 122.345, 164.315
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.544 - 1.998
R-factor	0.1811
Rwork	0.179
R-free	0.21280
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ad7
RMSD bond length	0.008
RMSD bond angle	0.995
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	2.070
High resolution limit [Å]	1.998	2.000
Rmerge	0.121	1.308
Rpim	0.039	0.611
Number of reflections	71687	4339
<I/σ(I)>	10.2	1.2
Completeness [%]	99.5	95.7
Redundancy	10.1	5.5
CC(1/2)	0.998	0.527

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