5VUV

Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-Fluorophenyl)amino)methyl)quinolin-2-amine Dihydrochloride

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	2014-12-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.127
Spacegroup name	P 21 21 21
Unit cell lengths	52.400, 123.370, 165.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.639 - 1.983
R-factor	0.1886
Rwork	0.186
R-free	0.23210
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.008
RMSD bond angle	1.143
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	2.050
High resolution limit [Å]	1.980	1.980
Rmerge	0.097	1.655
Rpim	0.087	1.473
Number of reflections	74914	4433
<I/σ(I)>	6.3	0.7
Completeness [%]	99.7	99.8
Redundancy	3.9	3.8
CC(1/2)	0.996	0.365

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