3UFO

Structure of rat nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-((5-(3-fluorophenyl)pentyl)oxy)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	2011-04-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.097
Spacegroup name	P 21 21 21
Unit cell lengths	52.187, 111.578, 165.011
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.690 - 2.169
R-factor	0.2009
Rwork	0.198
R-free	0.25357
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.016
RMSD bond angle	1.589
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	2.220
High resolution limit [Å]	2.169	2.169
Rmerge	0.079	0.570
Number of reflections	50641
<I/σ(I)>	22.5	2
Completeness [%]	97.8	94.6
Redundancy	4.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1M MES, 140-200mM Ammonium Sulfate, 10% Ethylene Glycol, 5mM GSH, 35uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K