6PO8

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile

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	2017-07-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.141, 121.646, 164.858
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.492 - 1.898
R-factor	0.1772
Rwork	0.175
R-free	0.21420
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.006
RMSD bond angle	0.947
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	1.950
High resolution limit [Å]	1.898	1.900
Rmerge	0.155	1.947
Rpim	0.047	0.603
Number of reflections	83692	4485
<I/σ(I)>	10.9	1.3
Completeness [%]	99.8	98.4
Redundancy	11.5	11.1
CC(1/2)	0.997	0.605

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