8UFU

Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-4-methylquinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	59.673, 152.827, 109.162
Unit cell angles	90.00, 90.82, 90.00

Refinement procedure

Resolution	38.743 - 2.050
R-factor	0.2073
Rwork	0.205
R-free	0.25600
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.021
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.200	2.080
High resolution limit [Å]	2.050	2.050
Rmerge	0.159	4.131
Rmeas	0.180	4.716
Rpim	0.084	2.242
Total number of observations	519769
Number of reflections	118090	5346
<I/σ(I)>	5.4
Completeness [%]	96.5	88.8
Redundancy	4.4	4.2
CC(1/2)	0.992	0.282

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP