8UFQ

Structure of human neuronal nitric oxide synthase R354A/G357D/E597Q mutant heme domain obtained after soaking crystal with 4-methyl-7-(4-methyl-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)quinolin-2-amine dihydrochloride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	117.036, 51.554, 162.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.683 - 1.980
R-factor	0.1831
Rwork	0.181
R-free	0.22830
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.953
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.010	2.010
High resolution limit [Å]	1.980	1.980
Rmerge	0.147	2.192
Rmeas	0.166	2.474
Rpim	0.076	1.130
Total number of observations	612737
Number of reflections	133216	6450
<I/σ(I)>	6.6
Completeness [%]	100.0	98.1
Redundancy	4.6	4.6
CC(1/2)	0.995	0.407

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