8B6T

X-ray structure of the interface optimized haloalkane dehalogenase HaloTag7 fusion to the green fluorescent protein GFP (ChemoG5-TMR) 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	2021-09-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.999918
Spacegroup name	P 1 21 1
Unit cell lengths	46.600, 64.040, 172.950
Unit cell angles	90.00, 97.67, 90.00

Refinement procedure

Resolution	46.180 - 2.000
R-factor	0.2329
Rwork	0.221
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1292125782
RMSD bond length	0.002
RMSD bond angle	0.779
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	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.086	0.410
Number of reflections	66470	9089
<I/σ(I)>	8.53	3.44
Completeness [%]	97.0	97.8
Redundancy	3.2	3.3
CC(1/2)	0.995	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.2M magnesium chloride, 0.1 M Tris-HCl pH 8.5, 30% (m/v) PEG 4000