8UFP

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex 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	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.070, 122.061, 164.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.309 - 1.900
R-factor	0.1965
Rwork	0.195
R-free	0.23670
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.937
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]	68.310	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.184	2.972
Rmeas	0.193	3.120
Rpim	0.059	0.939
Total number of observations	881826	49986
Number of reflections	83613	4568
<I/σ(I)>	7.6	0.9
Completeness [%]	99.8
Redundancy	10.5	10.9
CC(1/2)	0.997	0.769

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