6POZ

Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-isopropoxyphenyl)-4-methylquinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-18
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	59.109, 153.259, 109.187
Unit cell angles	90.00, 90.84, 90.00

Refinement procedure

Resolution	48.953 - 2.200
R-factor	0.1943
Rwork	0.191
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d1p
RMSD bond length	0.010
RMSD bond angle	1.104
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]	60.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.200	4.129
Rpim	0.142	2.819
Number of reflections	92566	4588
<I/σ(I)>	2.6	0.2
Completeness [%]	94.3	95.4
Redundancy	6	5.8
CC(1/2)	0.993	0.261

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