6PO7

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.977
Spacegroup name	P 21 21 21
Unit cell lengths	51.810, 122.792, 164.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.150 - 1.950
R-factor	0.1868
Rwork	0.185
R-free	0.22460
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.006
RMSD bond angle	0.932
Data reduction software	XDS
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]	83.000	2.010
High resolution limit [Å]	1.950	1.950
Rmerge	0.094	1.896
Rpim	0.071	1.471
Number of reflections	74175	4675
<I/σ(I)>	7	0.6
Completeness [%]	96.5	98.6
Redundancy	4.3	4.1
CC(1/2)	0.960	0.286

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 M