4KCJ

Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-((ethane-1,2-diylbis(oxy))bis(3,1-phenylene))bis(thiophene-2-carboximidamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-08
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	51.802, 111.032, 164.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.190 - 2.050
R-factor	0.19703
Rwork	0.195
R-free	0.24234
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.013
RMSD bond angle	2.109
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]	92.190	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.055	0.799
Number of reflections	61070
<I/σ(I)>	25.1	2.1
Completeness [%]	99.6	97.8
Redundancy	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-22% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 5 mM GSH, 30 uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K