6POU

Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(4-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine

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	2017-10-14
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	109.923, 153.549, 175.089
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.608 - 2.194
R-factor	0.1916
Rwork	0.189
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d1p
RMSD bond length	0.012
RMSD bond angle	1.064
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1-2575_1496: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.000	2.250
High resolution limit [Å]	2.194	2.194
Rmerge	0.303	1.903
Rpim	0.095	0.601
Number of reflections	150827	6538
<I/σ(I)>	8	1.6
Completeness [%]	99.4	88.4
Redundancy	11.1	10.8
CC(1/2)	0.995	0.465

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