6POT

Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(thiazol-5-ylmethoxy)phenyl)-4-methylquinolin-2-amine

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	2018-07-12
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.195
Spacegroup name	P 21 21 21
Unit cell lengths	52.370, 122.760, 164.179
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.239 - 2.300
R-factor	0.1803
Rwork	0.177
R-free	0.23900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4uh5
RMSD bond length	0.007
RMSD bond angle	1.036
Data reduction software	MOSFLM
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]	70.000	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.090	1.264
Rpim	0.063	0.892
Number of reflections	44912	4330
<I/σ(I)>	8.9	1.2
Completeness [%]	94.8	93.8
Redundancy	5.3	5.2
CC(1/2)	0.996	0.573

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