6AUS

Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(3-(methylamino)propyl)benzonitrile

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	2015-10-24
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.690, 110.630, 164.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.420 - 1.700
R-factor	0.1942
Rwork	0.192
R-free	0.22760
RMSD bond length	0.007
RMSD bond angle	1.167
Data reduction software	iMOSFLM (7.1.0)
Data scaling software	Aimless (0.3.11)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.000	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.071	2.159
Number of reflections	104363
<I/σ(I)>	4.7	0.3
Completeness [%]	99.9	99.8
Redundancy	5.1	4.1
CC(1/2)	0.997	0.455

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30UM SDS, 5 MM GSH