4UPO

Structure of rat neuronal nitric oxide synthase heme domain in complex with N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide

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	52.157, 110.973, 164.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.030 - 1.950
R-factor	0.18603
Rwork	0.184
R-free	0.22410
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.012
RMSD bond angle	1.552
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	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.060	0.540
Number of reflections	68424
<I/σ(I)>	25.8	2.2
Completeness [%]	96.6	96
Redundancy	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8		20-22% PEG3350, 0.1M MES, PH5.8 140-200 MM AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 5 MM GSH, 30UM SDS