9Q4P

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with 6-((5-(2-(dimethylamino)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	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2023-12-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.708, 113.428, 163.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.550 - 2.250
R-factor	0.2123
Rwork	0.208
R-free	0.28040
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.012
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]	46.550	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.189	4.454
Rmeas	0.207	4.885
Rpim	0.085	1.982
Total number of observations	131546	12184
Number of reflections	21929	2019
<I/σ(I)>	3.9	-0.3
Completeness [%]	99.9
Redundancy	6	6
CC(1/2)	0.991	0.482

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	20-24% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 30 uM SDS, 5 mM GSH