9MWE

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(4-(2-((3-(furan-3-carboximidamido)benzyl)amino)ethyl)phenyl)furan-3-carboximidamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	49.039, 114.473, 164.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.077 - 2.040
R-factor	0.21
Rwork	0.207
R-free	0.26270
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.961
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]	46.990	2.100
High resolution limit [Å]	2.040	2.040
Rmerge	0.243	6.363
Rmeas	0.250	6.565
Rpim	0.059	1.602
Total number of observations	551540	38258
Number of reflections	30055	2280
<I/σ(I)>	7.4	0.6
Completeness [%]	100.0
Redundancy	18.4	16.8
CC(1/2)	0.998	0.594

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