5VUM

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-(Pyridin-3-yl)propyl)amino)methyl)quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.800, 110.540, 165.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.261 - 2.100
R-factor	0.2035
Rwork	0.201
R-free	0.24780
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.159
Data reduction software	iMOSFLM (7.1.0)
Data scaling software	Aimless (0.5.8)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.190
High resolution limit [Å]	2.100	2.100
Rmerge	0.191	2.737
Rpim	0.146	2.080
Number of reflections	55439	4479
<I/σ(I)>	6.4	0.6
Completeness [%]	98.7	98
Redundancy	4.8	4.9
CC(1/2)	0.993	0.201

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 30 uM SDS, 5 mM GSH