7PCW

X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-M175W 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	2021-06-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00000
Spacegroup name	P 1
Unit cell lengths	44.320, 76.560, 85.760
Unit cell angles	68.40, 79.81, 79.02

Refinement procedure

Resolution	40.360 - 2.300
R-factor	0.1934
Rwork	0.191
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7a
RMSD bond length	0.002
RMSD bond angle	0.576
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	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.098	0.467
Number of reflections	43477	5246
<I/σ(I)>	8.44	2.8
Completeness [%]	95.6	96.1
Redundancy	2.67	2.58
CC(1/2)	0.993	0.769

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, 22% (m/v) PEG 6000