9MWM

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain bound with N-(3-(((2-(3-(aminomethyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)methyl)phenyl)thiazole-5-carboximidamide

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	PIXEL
Collection date	2024-05-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.220, 113.815, 163.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.993 - 1.950
R-factor	0.2001
Rwork	0.198
R-free	0.24350
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.987
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]	46.660	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.077	3.525
Rmeas	0.084	3.810
Rpim	0.033	1.434
Total number of observations	211945
Number of reflections	32977	2305
<I/σ(I)>	13.1
Completeness [%]	99.4	99.4
Redundancy	6.4	6.9
CC(1/2)	0.998	0.453

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