5UNT

Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-7-[(3-((methylamino)methyl)phenoxy)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	2015-08-02
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	51.936, 110.877, 164.907
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.034 - 2.050
R-factor	0.1924
Rwork	0.190
R-free	0.24010
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.112
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.130
High resolution limit [Å]	2.050	2.050
Rmerge	0.159	2.628
Rpim	0.081	1.328
Number of reflections	60095	4267
<I/σ(I)>	9.2	1
Completeness [%]	99.0	96.6
Redundancy	5.2	5.2
CC(1/2)	0.995	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1M MES, 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH