3DQS

Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(4'-chlorobenzyl)ethane-1,2-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	57.960, 106.840, 156.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.450 - 2.030
R-factor	0.197
Rwork	0.197
R-free	0.22700
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.500
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.030
Rmerge	0.054
Number of reflections	64663
<I/σ(I)>	9.6
Completeness [%]	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	278	PEG3350, Cacodylate, magnesium acetate TCEP, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K