5VUQ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.127
Spacegroup name	P 21 21 21
Unit cell lengths	51.870, 110.701, 165.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.035 - 2.002
R-factor	0.197
Rwork	0.195
R-free	0.23830
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	1.107
Data reduction software	iMOSFLM (7.1.0)
Data scaling software	Aimless (0.3.11)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.080
High resolution limit [Å]	2.000	2.000
Rmerge	0.122	1.850
Rpim	0.071	1.173
Number of reflections	64635	4342
<I/σ(I)>	7.6	0.8
Completeness [%]	99.4	96.2
Redundancy	3.8	3.2
CC(1/2)	0.996	0.486

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