6NGZ

Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-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	51.620, 110.510, 163.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.879 - 2.000
R-factor	0.201
Rwork	0.199
R-free	0.24390
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.008
RMSD bond angle	0.985
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]	60.000	2.080
High resolution limit [Å]	2.000	2.000
Rmerge	0.158	3.732
Rpim	0.109	2.611
Number of reflections	64049	4440
<I/σ(I)>	6.9	0.5
Completeness [%]	99.9	100
Redundancy	5.5	5.6
CC(1/2)	0.996	0.351

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