4KCI

Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-(ethane-1,2-diylbis(3,1-phenylene))bis(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	2012-09-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.819, 111.887, 164.961
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.600 - 2.270
R-factor	0.184
Rwork	0.181
R-free	0.23795
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.016
RMSD bond angle	2.266
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]	92.600	2.310
High resolution limit [Å]	2.270	2.270
Rmerge	0.055	0.677
Number of reflections	44477
<I/σ(I)>	29.7	1.9
Completeness [%]	98.3	97.8
Redundancy	4	4.2

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