6NGR

Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-28
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.862, 111.695, 164.508
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.463 - 1.819
R-factor	0.2031
Rwork	0.201
R-free	0.24140
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1om4
RMSD bond length	0.007
RMSD bond angle	0.959
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	1.870
High resolution limit [Å]	1.819	1.820
Rmerge	0.115	3.932
Rpim	0.040	2.183
Number of reflections	84521	4467
<I/σ(I)>	13.4	0.4
Completeness [%]	99.8	97.2
Redundancy	16.4	7.8
CC(1/2)	0.999	0.469

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