7ZIX

X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butylmethanesulfonamide tetramethylrhodamine ligand (TMR-S4)

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	2020-12-16
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00007
Spacegroup name	P 1 21 1
Unit cell lengths	44.227, 78.399, 81.623
Unit cell angles	90.00, 92.57, 90.00

Refinement procedure

Resolution	44.180 - 2.390
R-factor	0.1983
Rwork	0.197
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7a
RMSD bond length	0.003
RMSD bond angle	0.625
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	2.450
High resolution limit [Å]	2.390	2.390
Rmerge	0.123	0.483
Number of reflections	20776	1039
<I/σ(I)>	7.5	2.7
Completeness [%]	93.5	68.5
Redundancy	3.83	3.69
CC(1/2)	0.994	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MES pH 6.0, 1.0 M lithium chloride, 23% (m/v) PEG 6000