7OND

HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-20
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000314
Spacegroup name	P 1 21 1
Unit cell lengths	47.586, 68.558, 81.179
Unit cell angles	90.00, 98.57, 90.00

Refinement procedure

Resolution	47.100 - 1.450
R-factor	0.1637
Rwork	0.163
R-free	0.18590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y2x
RMSD bond length	0.012
RMSD bond angle	1.823
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.100	1.502
High resolution limit [Å]	1.450	1.450
Rmerge	0.062	0.373
Rmeas		0.403
Rpim		0.151
Number of reflections	90750	8968
<I/σ(I)>	18.68
Completeness [%]	99.2
Redundancy	6.7
CC(1/2)	0.999	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	293	0.2 M Magnesium Chloride hexahydrate, 20 % w/v PEG 3350