6ZVW

X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165H 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	2019-06-29
Detector	PSI PILATUS 6M
Wavelength(s)	1.000060
Spacegroup name	P 1
Unit cell lengths	44.180, 47.560, 78.250
Unit cell angles	97.37, 89.97, 114.26

Refinement procedure

Resolution	40.210 - 1.600
R-factor	0.2242
Rwork	0.222
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7a
RMSD bond length	0.008
RMSD bond angle	0.941
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	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.082	0.444
Number of reflections	67810	11604
<I/σ(I)>	5.04	1.65
Completeness [%]	89.3	91.5
Redundancy	1.79	1.78
CC(1/2)	0.988	0.755

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