6CIF

Structure of the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide

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 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	59.789, 152.579, 108.690
Unit cell angles	90.00, 90.81, 90.00

Refinement procedure

Resolution	46.065 - 2.200
R-factor	0.1916
Rwork	0.189
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dip
RMSD bond length	0.009
RMSD bond angle	1.150
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]	50.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.212	2.798
Rpim	0.154	2.093
Number of reflections	94161	4645
<I/σ(I)>	7
Completeness [%]	95.7	95.9
Redundancy	5	4.8
CC(1/2)	0.989	0.231

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