8B6R

X-ray structure of the haloalkane dehalogenase HaloTag7 labeled with a chloroalkane Cyanine3 fluorophore substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-30
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.999884
Spacegroup name	P 42 21 2
Unit cell lengths	112.560, 112.560, 44.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.250 - 1.500
R-factor	0.1635
Rwork	0.162
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7a
RMSD bond length	0.013
RMSD bond angle	1.229
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.600
High resolution limit [Å]	1.500	1.500
Rmerge	0.068	0.657
Number of reflections	46121	7965
<I/σ(I)>	18.21	3.36
Completeness [%]	99.9	99.9
Redundancy	7.4	7.6
CC(1/2)	0.999	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.2 M magnesium acetate, 19% (m/v) PEG 3350