6ZVU

X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-P174L 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 21 21 2
Unit cell lengths	78.390, 91.510, 44.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.760 - 1.400
R-factor	0.2033
Rwork	0.202
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7a
RMSD bond length	0.005
RMSD bond angle	0.838
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	0.075	0.181
Number of reflections	63321	11640
<I/σ(I)>	15.8	7.55
Completeness [%]	99.9	99.7
Redundancy	6.48	6.22
CC(1/2)	0.997	0.979

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