7ZIZ

X-ray structure of the dead variant haloalkane dehalogenase HaloTag7-D106A bound to a pentanol tetramethylrhodamine ligand (TMR-Hy5)

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	2021-02-21
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00008
Spacegroup name	P 21 21 2
Unit cell lengths	77.830, 88.710, 44.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 1.500
R-factor	0.1705
Rwork	0.169
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7a
RMSD bond length	0.011
RMSD bond angle	1.188
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	0.062	0.344
Number of reflections	49719	8612
<I/σ(I)>	18.66	6.15
Completeness [%]	99.8	99.6
Redundancy	6.99	7.21
CC(1/2)	0.998	0.971

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, 19% (m/v) PEG 6000