3JX5

Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with N1-{(3'S,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.740, 111.380, 164.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.390 - 2.150
R-factor	0.19702
Rwork	0.195
R-free	0.24071
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.017
RMSD bond angle	1.597
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.5.0089)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.080	0.630
Number of reflections	51498
<I/σ(I)>	9.7	1.9
Completeness [%]	98.3	90.2
Redundancy	4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	278	PEG3350, MES, ammonium acetate, SDS, GSH, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K