4CX4

Structure of rat neuronal nitric oxide synthase M336V D597N mutant heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(4- METHYLPYRIDIN-2-YL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE

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	2011-04-05
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	51.829, 110.633, 164.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.840 - 1.980
R-factor	0.17652
Rwork	0.175
R-free	0.21213
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.015
RMSD bond angle	1.496
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.010
High resolution limit [Å]	1.980	1.980
Rmerge	0.050	0.420
Number of reflections	66365
<I/σ(I)>	33	3.6
Completeness [%]	99.1	99.9
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8		20-22% PEG3350, 0.1 MES PH 5.8, 140-200MM AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 35UM SDS, 5MM GSH