9Q4W

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((5-(2-(4,4-difluoropiperidin-1-yl)ethyl-2,3-difluorophenoxy)methyl)-4-methylpyridin-2-amine

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	48.984, 114.188, 164.387
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.530 - 1.931
R-factor	0.2249
Rwork	0.222
R-free	0.27170
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	0.987
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.530	1.970
High resolution limit [Å]	1.930	1.930
Rmerge	0.127	3.855
Rmeas	0.133	4.071
Rpim	0.038	1.271
Total number of observations	411988
Number of reflections	35168	2197
<I/σ(I)>	8.2
Completeness [%]	99.6	94
Redundancy	11.7	8.8
CC(1/2)	0.999	0.688

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