4KCH

Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-([1,1'-biphenyl]-3,3'-diyl)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	2012-09-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.702, 111.554, 164.964
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.410 - 2.150
R-factor	0.19668
Rwork	0.194
R-free	0.24956
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.011
RMSD bond angle	2.020
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]	92.410	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.066	0.559
Number of reflections	52573
<I/σ(I)>	20	1.3
Completeness [%]	99.4	98.1
Redundancy	3.6	3.6

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