6ZCC

X-ray structure of the Haloalkane dehalogenase HOB (HaloTag7-based Oligonucleotide Binder) 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	2019-08-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.99984
Spacegroup name	P 21 21 21
Unit cell lengths	52.210, 64.770, 78.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.530 - 1.520
R-factor	0.1905
Rwork	0.189
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y7a
RMSD bond length	0.009
RMSD bond angle	1.014
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	1.600
High resolution limit [Å]	1.500	1.500
Rmerge	0.042	0.241
Number of reflections	38699	3579
<I/σ(I)>	18.87	2.39
Completeness [%]	88.9	47.5
Redundancy	5.91	2.38
CC(1/2)	0.999	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M calcium acetate, 20% (m/v) PEG 3350