6PP2

Structure of human endothelial nitric oxide synthase heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	60.539, 154.889, 109.180
Unit cell angles	90.00, 90.80, 90.00

Refinement procedure

Resolution	89.232 - 2.020
R-factor	0.2009
Rwork	0.199
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d1p
RMSD bond length	0.010
RMSD bond angle	1.069
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.000	2.070
High resolution limit [Å]	2.020	2.020
Rmerge	0.112	1.702
Rpim	0.104	1.486
Number of reflections	128858	6082
<I/σ(I)>	7.5	0.7
Completeness [%]	98.2	94.5
Redundancy	3.6	3.5
CC(1/2)	0.958	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP