6ZVY

X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165H-P174R 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	2019-12-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.999878
Spacegroup name	P 1
Unit cell lengths	44.150, 47.340, 78.470
Unit cell angles	97.67, 90.19, 113.54

Refinement procedure

Resolution	40.400 - 1.400
R-factor	0.163
Rwork	0.162
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7a
RMSD bond length	0.006
RMSD bond angle	0.882
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	0.026	0.125
Number of reflections	99388	14156
<I/σ(I)>	17.82	5.57
Completeness [%]	87.5	66.7
Redundancy	1.91	1.81
CC(1/2)	0.999	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, 20% (m/v) PEG 6000