7M56

Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(3-aminophenethyl)phenoxy)methyl)quinolin-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	2017-12-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	62.067, 109.564, 146.436
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.546 - 1.957
R-factor	0.175
Rwork	0.173
R-free	0.20990
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4d1p
RMSD bond length	0.010
RMSD bond angle	0.991
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1-2575_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.550	39.550	2.000
High resolution limit [Å]	1.957	13.550	1.957
Rmerge	0.137	0.059	1.872
Rmeas	0.147	0.064	2.031
Rpim	0.053	0.024	0.770
Number of reflections	72401	714	4189
<I/σ(I)>	9.7
Completeness [%]	99.4	98	94.6
Redundancy	7.4	6.5	6.5
CC(1/2)	0.997	0.997	0.497

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