6AV7

Structure of human endothelial nitric oxide synthase heme domain in complex with HW69

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	2016-03-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	59.445, 152.355, 108.655
Unit cell angles	90.00, 90.79, 90.00

Refinement procedure

Resolution	39.028 - 1.916
R-factor	0.2066
Rwork	0.204
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dip
RMSD bond length	0.010
RMSD bond angle	1.124
Data reduction software	XDS (oct 15, 2015)
Data scaling software	Aimless (0.5.17)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.960
High resolution limit [Å]	1.916	1.916
Rmerge	0.093	3.459
Number of reflections	144907
<I/σ(I)>	8.6	0.4
Completeness [%]	97.7	86.8
Redundancy	5.8	5.4
CC(1/2)	0.998	0.229

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP