6CIC

Structure of the human nitric oxide synthase R354A/G357D mutant heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	52.318, 122.157, 165.131
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.921 - 1.752
R-factor	0.1735
Rwork	0.172
R-free	0.20390
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.006
RMSD bond angle	0.993
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]	60.000	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.121	5.054
Rpim	0.043	1.864
Number of reflections	106791	4852
<I/σ(I)>	8.2	0.4
Completeness [%]	99.6	93.3
Redundancy	8.8	7.9
CC(1/2)	0.995	0.286

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