8B6S

X-ray structure of the haloalkane dehalogenase HaloTag7 fusion to the green fluorescent protein GFP (ChemoG1) labeled with a chloroalkane tetramethylrhodamine 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	2021-09-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.99996
Spacegroup name	P 1
Unit cell lengths	46.190, 63.710, 89.420
Unit cell angles	93.56, 91.02, 90.85

Refinement procedure

Resolution	46.180 - 1.800
R-factor	0.1742
Rwork	0.173
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y2x 1gfl
RMSD bond length	0.007
RMSD bond angle	1.094
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	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.041	0.400
Number of reflections	89852	13310
<I/σ(I)>	11.99	2.12
Completeness [%]	95.3	94.3
Redundancy	2	2
CC(1/2)	0.998	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.085 M Tris-HCl pH 8.5, 0.17 M sodium acetate, 15% (v/v) glycerol, 27% (m/v) PEG 4000