5VUT

Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)benzonitrile

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	2015-08-02
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.171, 111.037, 165.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.075 - 2.000
R-factor	0.2014
Rwork	0.200
R-free	0.23770
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.164
Data reduction software	XDS (March 1, 2015)
Data scaling software	Aimless (0.5.12)
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	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.264	4.254
Rpim	0.121	1.964
Number of reflections	65835	4418
<I/σ(I)>	6.9	0.6
Completeness [%]	99.8	97
Redundancy	5.2	5.1
CC(1/2)	0.994	0.374

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