5VUS

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

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	2015-12-14
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.18
Spacegroup name	P 21 21 21
Unit cell lengths	51.690, 110.980, 165.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.490 - 1.950
R-factor	0.1942
Rwork	0.192
R-free	0.24500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.106
Data reduction software	iMOSFLM (0.7.1)
Data scaling software	Aimless (0.5.8)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.112	2.031
Rpim	0.096	1.711
Number of reflections	69476
<I/σ(I)>	5.7	0.7
Completeness [%]	99.1	96.7
Redundancy	3.9	3.8
CC(1/2)	0.995	0.479

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