5VUY

Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)phenethyl)amino)methyl)quinolin-2-amine

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	2015-01-26
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	52.228, 122.402, 165.635
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.220 - 2.154
R-factor	0.1952
Rwork	0.192
R-free	0.25600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.007
RMSD bond angle	1.141
Data reduction software	HKL-2000
Data scaling software	SCALEPACK (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	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.128	1.000
Rpim	0.081	0.882
Number of reflections	55249	2307
<I/σ(I)>	8.6	0.4
Completeness [%]	95.1	80.9
Redundancy	4.3	2.5
CC(1/2)		0.375

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP