5VVC

Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile

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	2016-08-13
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	59.330, 152.620, 108.740
Unit cell angles	90.00, 90.57, 90.00

Refinement procedure

Resolution	88.558 - 2.400
R-factor	0.2088
Rwork	0.206
R-free	0.27170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dip
RMSD bond length	0.009
RMSD bond angle	1.229
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.000	2.480
High resolution limit [Å]	2.400	2.400
Rmerge	0.179	2.373
Rpim	0.160	2.089
Number of reflections	75503	4468
<I/σ(I)>	5.4	0.6
Completeness [%]	100.0	100
Redundancy	4	4.1
CC(1/2)	0.989	0.214

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP