4KCM

Structure of neuronal nitric oxide synthase heme domain in complex with N-(4-(2-(ethyl(3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)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	2013-03-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.050
Spacegroup name	P 21 21 21
Unit cell lengths	51.744, 110.792, 165.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.190 - 2.074
R-factor	0.19334
Rwork	0.191
R-free	0.23638
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.011
RMSD bond angle	2.054
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	2.120
High resolution limit [Å]	2.074	2.074
Rmerge	0.068	0.762
Number of reflections	58123
<I/σ(I)>	23.1	1.7
Completeness [%]	99.6	100
Redundancy	3.8	3.8

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