9MWH

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(4-(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	48.633, 114.795, 164.789
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.708 - 1.958
R-factor	0.2087
Rwork	0.206
R-free	0.25370
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.148
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]	39.350	2.000
High resolution limit [Å]	1.958	1.960
Rmerge	0.125	4.312
Rmeas	0.131	4.672
Rpim	0.038	1.769
Total number of observations		14513
Number of reflections	33737	2219
<I/σ(I)>	9.1	0.5
Completeness [%]	99.6
Redundancy	11.7	6.5
CC(1/2)	0.998	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.7	277	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH