8UFS

Structure of human endothelial nitric oxide synthase E361Q mutant heme domain obtain 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)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	59.821, 152.240, 108.492
Unit cell angles	90.00, 90.78, 90.00

Refinement procedure

Resolution	39.100 - 2.050
R-factor	0.187
Rwork	0.184
R-free	0.23450
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	0.979
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]	39.100	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.144	1.194
Rmeas	0.174	1.493
Rpim	0.096	0.879
Total number of observations	368104	15981
Number of reflections	118594	5663
<I/σ(I)>	4.8	1.3
Completeness [%]	97.8
Redundancy	3.1	2.8
CC(1/2)	0.985	0.395

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