9MWW

Structure of human endothelial nitric oxide synthase 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 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	P 1 21 1
Unit cell lengths	59.353, 152.627, 108.797
Unit cell angles	90.00, 90.92, 90.00

Refinement procedure

Resolution	49.009 - 1.800
R-factor	0.1962
Rwork	0.194
R-free	0.23140
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.010
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]	49.010	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.112	2.589
Rmeas	0.126	2.897
Rpim	0.056	1.284
Total number of observations	860201
Number of reflections	177075	8726
<I/σ(I)>	7.1
Completeness [%]	99.2	99.5
Redundancy	4.9	4.9
CC(1/2)	0.997	0.430

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