6CIE

Structure of human endothelial nitric oxide synthase heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.1271
Spacegroup name	P 1 21 1
Unit cell lengths	59.520, 152.230, 108.800
Unit cell angles	90.00, 90.48, 90.00

Refinement procedure

Resolution	45.987 - 1.950
R-factor	0.2143
Rwork	0.212
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dip
RMSD bond length	0.009
RMSD bond angle	1.013
Data reduction software	iMOSFLM
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]	50.000	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.212	1.509
Rpim	0.154	1.399
Number of reflections	140506	6965
<I/σ(I)>	7	0.4
Completeness [%]	99.9	99.9
Redundancy	4.1	4
CC(1/2)	0.989	0.524

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