6CID

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	52.492, 121.522, 165.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.722 - 1.750
R-factor	0.1704
Rwork	0.169
R-free	0.19880
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.006
RMSD bond angle	1.034
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.11.1-2575_1496: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.790
High resolution limit [Å]	1.750	1.750
Rmerge	0.211	1.987
Rpim	0.064	0.905
Number of reflections	104983	4202
<I/σ(I)>	14.1	0.9
Completeness [%]	97.6	82.8
Redundancy	11.2	5.5
CC(1/2)	0.997	0.438

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