9MWR

Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiazole-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiazole-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	P 1 21 1
Unit cell lengths	58.791, 152.086, 107.622
Unit cell angles	90.00, 90.75, 90.00

Refinement procedure

Resolution	49.099 - 1.970
R-factor	0.1737
Rwork	0.172
R-free	0.21080
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
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]	49.100	2.000
High resolution limit [Å]	1.970	1.970
Rmerge	0.094	0.402
Rmeas	0.104	0.452
Rpim	0.046	0.203
Total number of observations	651628
Number of reflections	127972	5658
<I/σ(I)>	8.4
Completeness [%]	96.3	86.2
Redundancy	5.1	4.7
CC(1/2)	0.995	0.902

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