9MWI

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(3-(2-((3-(thiazole-5-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-5-carboximidamide

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	2024-04-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	48.574, 114.768, 164.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.308 - 2.054
R-factor	0.2098
Rwork	0.206
R-free	0.27090
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.168
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]	39.310	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.112	5.801
Rmeas	0.123	6.343
Rpim	0.050	2.524
Total number of observations	175746	13291
Number of reflections	29132	2230
<I/σ(I)>	6.6	0.4
Completeness [%]	98.8
Redundancy	6	6
CC(1/2)	0.989	0.334

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