5UNR

Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)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	2015-05-26
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.18
Spacegroup name	P 21 21 21
Unit cell lengths	51.750, 111.220, 164.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.367 - 1.950
R-factor	0.2043
Rwork	0.202
R-free	0.24660
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.133
Data reduction software	iMOSFLM (7.1.3)
Data scaling software	Aimless (0.5.8)
Phasing software	REFMAC
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.072	1.220
Number of reflections	70223
<I/σ(I)>	8.8	1.1
Completeness [%]	100.0	100
Redundancy	4.1	4
CC(1/2)	0.998	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING 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