5G0N

Structure of rat neuronal nitric oxide synthase D597N mutant 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	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-19
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	51.779, 110.201, 164.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.828 - 1.936
R-factor	0.1773
Rwork	0.175
R-free	0.21570
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.007
RMSD bond angle	1.141
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.940	1.940
Rmerge	0.110	1.230
Number of reflections	70703
<I/σ(I)>	9.1	1.1
Completeness [%]	99.6	93.4
Redundancy	5	4.2

Crystallization Conditions

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