3NW2

Novel nanomolar Imidazopyridines as selective Nitric Oxide Synthase (iNOS) inhibitors: SAR and structural insights

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2001-08-01
Detector	MAR CCD 130 mm
Wavelength(s)	0.8017
Spacegroup name	P 61 2 2
Unit cell lengths	212.600, 212.600, 111.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.720 - 2.800
Rwork	0.279
R-free	0.32340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nod
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.216	1.306
Total number of observations	345021
Number of reflections	36767
<I/σ(I)>	8.22	1.25
Completeness [%]	99.4	99.9
Redundancy	9.38	9.26

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	1M ammonium sulfate, 33.3mM Mes buffer pH 6.0, 6.7mM DTT, 6.7mM BH4, 5% beta-octyl glycoside, VAPOR DIFFUSION, HANGING DROP, temperature 291K