6NGV

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-4-methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.425, 109.990, 163.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.894 - 1.829
R-factor	0.1876
Rwork	0.186
R-free	0.22250
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.006
RMSD bond angle	0.920
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]	65.000	1.880
High resolution limit [Å]	1.829	1.830
Rmerge	0.099	2.152
Rpim	0.071	1.739
Number of reflections	82570	4324
<I/σ(I)>	8.6	0.6
Completeness [%]	98.5	96.8
Redundancy	5.1	4.5
CC(1/2)	0.997	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH