3SVP

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-chloro-5-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)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	2010-11-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1.097
Spacegroup name	P 21 21 21
Unit cell lengths	51.767, 111.152, 164.282
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.370 - 2.050
R-factor	0.19999
Rwork	0.198
R-free	0.24582
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.016
RMSD bond angle	1.583
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.069	0.688
Number of reflections	59933
<I/σ(I)>	28.6	2.1
Completeness [%]	99.8	99.8
Redundancy	4.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	20% PEG3350, 0.1M MES, 0.14M Ammonium acetate, 5mM GSH, 35uM SDS, 10% ethylene glycol, pH 5,8, VAPOR DIFFUSION, SITTING DROP, temperature 277K