5VV4

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

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	2015-09-11
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	52.310, 122.490, 165.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.425 - 2.100
R-factor	0.1757
Rwork	0.173
R-free	0.21940
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.007
RMSD bond angle	1.115
Data reduction software	iMOSFLM (0.7.1)
Data scaling software	Aimless (0.5.8)
Phasing software	REFMAC (5.8.0049)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.109	1.179
Rpim	0.083	0.896
Number of reflections	62812	4528
<I/σ(I)>	9.8	1.3
Completeness [%]	99.8	99.5
Redundancy	4.9	5
CC(1/2)	0.995	0.494

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