5VUP

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-(5-Fluoropyridin-3-yl)propyl)amino)methyl)quinolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-31
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.18
Spacegroup name	P 21 21 21
Unit cell lengths	51.906, 110.669, 164.524
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.952 - 1.940
R-factor	0.19
Rwork	0.188
R-free	0.22930
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.157
Data reduction software	XDS (March 1, 2015)
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]	50.000	2.010
High resolution limit [Å]	1.940	1.940
Rmerge	0.130	2.788
Rpim	0.066	1.498
Number of reflections	70280
<I/σ(I)>	13.6	0.9
Completeness [%]	98.9	94.1
Redundancy	9	8.3
CC(1/2)	0.998	0.360

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