7ZJ0

X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a pentylmethanesulfonamide tetramethylrhodamine ligand (TMR-S5)

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	2020-10-30
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.999884
Spacegroup name	P 1
Unit cell lengths	44.290, 49.930, 78.720
Unit cell angles	71.23, 89.91, 67.81

Refinement procedure

Resolution	43.360 - 1.500
R-factor	0.1762
Rwork	0.175
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7a
RMSD bond length	0.013
RMSD bond angle	1.264
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	0.039	0.432
Number of reflections	85890	14710
<I/σ(I)>	11.8	2.51
Completeness [%]	91.4	88.6
Redundancy	1.93	1.99
CC(1/2)	0.997	0.770

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, 20% (m/v) PEG 6000