9MWP

Structure of human endothelial nitric oxide synthase 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 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	P 21 21 21
Unit cell lengths	61.617, 109.407, 152.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.140 - 1.860
R-factor	0.181
Rwork	0.179
R-free	0.21360
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.042
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]	47.950	1.890
High resolution limit [Å]	1.860	1.860
Rmerge	0.122	2.614
Rmeas	0.130	2.910
Rpim	0.043	1.206
Total number of observations	776909	21004
Number of reflections	85985	3842
<I/σ(I)>	9.7	0.6
Completeness [%]	98.3
Redundancy	9	5.5
CC(1/2)	0.997	0.359

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE 0.1M GDCL3 10% GLYCEROL, 5 MM TCEP