5UNZ

Structure of rat neuronal nitric oxide synthase heme domain in complex with (R)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-14
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	51.870, 111.550, 165.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.390 - 1.950
R-factor	0.1947
Rwork	0.192
R-free	0.23830
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.080
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]	67.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.077	1.334
Number of reflections	70606	4536
<I/σ(I)>	9.3	0.7
Completeness [%]	99.7	100
Redundancy	4	4
CC(1/2)	0.998	0.422

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