4D7O

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(4-(((3-Fluorophenethyl)amino)methyl)phenyl)-4- methylpyridin-2-amine

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	2014-04-05
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	51.770, 110.600, 165.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.070 - 1.780
R-factor	0.18091
Rwork	0.179
R-free	0.20921
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.010
RMSD bond angle	1.311
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.060	0.660
Number of reflections	90851
<I/σ(I)>	26.4	1.2
Completeness [%]	99.0	87.1
Redundancy	4.9	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8		20-24% PEG3350, 0.1 M CACODYLATE, 0.14-0.2 M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 5 MM GSH, 35 UM SDS, pH 5.8