4KCS

Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-(3-((ethyl(3-fluorophenethyl)amino)methyl)phenyl)thiophene-2-carboximidamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.127
Spacegroup name	P 21 21 21
Unit cell lengths	57.725, 106.411, 157.076
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.020 - 2.050
R-factor	0.17064
Rwork	0.168
R-free	0.21261
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1nse
RMSD bond length	0.020
RMSD bond angle	2.047
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.051	0.528
Number of reflections	61246
<I/σ(I)>	31	2.9
Completeness [%]	99.2	100
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	18-22% PEG3350, 0.1 M cacodylate, 0.2 M magnesium acetate, 5 mM TCEP, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K