4UH1

Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3- yl)-N1,N2-dimethylethane-1,2-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-15
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	52.155, 111.099, 164.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.750 - 1.800
R-factor	0.20129
Rwork	0.200
R-free	0.23362
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1om4
RMSD bond length	0.015
RMSD bond angle	1.757
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.060	0.460
Number of reflections	88754
<I/σ(I)>	28.4	1.8
Completeness [%]	99.5	99.2
Redundancy	3.9	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8		20-22% PEG3350 0.1M MES, PH5.8 140-200 MM AMMONIUM ACETATE 10% ETHYLENE GLYCOL 5 MM GSH 30UM SDS