6AV5

Structure of human neuronal nitric oxide synthase R354A/G356D mutant heme domain in complex with 6-(2-(5-Fluoro-3'-((methylamino)methyl)-[1,1'-biphenyl]-3-yl)ethyl)-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	52.530, 122.300, 164.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.950 - 1.900
R-factor	0.1858
Rwork	0.184
R-free	0.21860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.007
RMSD bond angle	0.977
Data reduction software	iMOSFLM
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	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.114	1.688
Rpim	0.077	1.171
Number of reflections	84443	4412
<I/σ(I)>	8.8	0.9
Completeness [%]	100.0	100
Redundancy	6.1	6
CC(1/2)	0.997	0.462

Crystallization Conditions

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