9Q4T

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((2,3-difluoro-5-(2-(piperidin-1-yl)ethyl)phenoxy)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 BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	48.922, 114.047, 164.449
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.518 - 1.850
R-factor	0.2305
Rwork	0.228
R-free	0.28450
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.013
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]	39.520	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.105	4.648
Rmeas	0.110	5.093
Rpim	0.032	2.053
Total number of observations	461606
Number of reflections	39851	2399
<I/σ(I)>	8.5
Completeness [%]	99.9	97.8
Redundancy	11.6	6
CC(1/2)	0.999	0.552

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