9MWL

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)thiophene-2-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	2024-05-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.361, 113.792, 162.933
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.733 - 1.870
R-factor	0.205
Rwork	0.203
R-free	0.23720
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.932
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]	46.650	1.910
High resolution limit [Å]	1.870	1.870
Rmerge	0.061	4.525
Rmeas	0.065	4.782
Rpim	0.021	1.532
Total number of observations	352515	22901
Number of reflections	37664	2387
<I/σ(I)>	16.3	0.4
Completeness [%]	99.9
Redundancy	9.4	9.6
CC(1/2)	1.000	0.348

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