7ZIV

X-ray structure of the haloalkane dehalogenase dead variant HaloTag7-D106A bound to a chloroalkane tetramethylrhodamine fluorophore ligand (CA-TMR)

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	2019-02-02
Detector	PSI PILATUS 6M
Wavelength(s)	0.99985
Spacegroup name	P 1 21 1
Unit cell lengths	44.010, 77.350, 44.290
Unit cell angles	90.00, 118.53, 90.00

Refinement procedure

Resolution	38.670 - 1.400
R-factor	0.1724
Rwork	0.171
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7a
RMSD bond length	0.015
RMSD bond angle	1.385
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	1.500
High resolution limit [Å]	1.400	1.400
Rmerge	0.061	0.378
Number of reflections	48314	7989
<I/σ(I)>	10.56	2.72
Completeness [%]	93.9	83.4
Redundancy	2.72	2.17
CC(1/2)	0.996	0.801

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, 18% (m/v) PEG 6000