3JX2

Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with N1-{(3'S,4'S)-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	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-05
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.690, 110.800, 164.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.830 - 2.100
R-factor	0.19951
Rwork	0.197
R-free	0.24848
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.015
RMSD bond angle	1.574
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	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.048	0.472
Number of reflections	55915
<I/σ(I)>	11.4	2
Completeness [%]	99.6	99.9
Redundancy	3.7	3.7

Crystallization Conditions

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