7OO4

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)	1.000031
Spacegroup name	P 21 21 21
Unit cell lengths	52.319, 68.986, 86.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.050 - 2.100
R-factor	0.2123
Rwork	0.210
R-free	0.26320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y2x
RMSD bond length	0.010
RMSD bond angle	1.673
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]	43.050	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.121	0.958
Rmeas	0.127	0.998
Rpim	0.036	0.278
Number of reflections	18774	1842
<I/σ(I)>	15.5	2.75
Completeness [%]	99.9
Redundancy	12.6
CC(1/2)	0.999	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.1 M Na3 Cit 5.6 pH 20 %v/v 2-PropOH 20 %w/v PEG 4K