4CX6

Structure of rat neuronal nitric oxide synthase H341L mutant heme domain in complex with 6-((((3S, 5R)-5-(((6-AMINO-4-METHYLPYRIDIN-2- YL)METHOXY)METHYL)PYRROLIDIN-3-YL)OXY)METHYL)-4-METHYLPYRIDIN-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	2012-12-08
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	51.982, 110.707, 164.386
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.740 - 1.900
R-factor	0.18617
Rwork	0.185
R-free	0.21650
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.010
RMSD bond angle	1.332
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	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.060	0.710
Number of reflections	75577
<I/σ(I)>	25.9	2.4
Completeness [%]	99.6	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