6Y7A

X-ray structure of the Haloalkane dehalogenase HaloTag7 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	2018-12-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.00001
Spacegroup name	P 1 21 1
Unit cell lengths	44.000, 78.140, 45.240
Unit cell angles	90.00, 119.97, 90.00

Refinement procedure

Resolution	39.190 - 1.400
R-factor	0.1573
Rwork	0.156
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uy1
RMSD bond length	0.013
RMSD bond angle	1.247
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.500
High resolution limit [Å]	1.400	1.400
Rmerge	0.063	0.410
Number of reflections	50448	9451
<I/σ(I)>	9.59	2.83
Completeness [%]	96.5	97.1
Redundancy	3.18	3.17
CC(1/2)	0.997	0.864

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, 15% (m/v) PEG 6000