9Q4R

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((5-(2-(diethylamino)ethyl)-2,3-difluorophenxy)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	49.090, 114.435, 164.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.569 - 1.931
R-factor	0.2261
Rwork	0.223
R-free	0.27440
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.005
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]	39.570	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.125	4.517
Rmeas	0.134	4.817
Rpim	0.046	1.648
Total number of observations	290587
Number of reflections	35258	2343
<I/σ(I)>	6.4
Completeness [%]	99.8	99.3
Redundancy	8.2	8
CC(1/2)	0.998	0.654

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