8B6Q

X-ray structure of the haloalkane dehalogenase HaloTag7 with an insertion of Calmodulin-M13 fusion at position 154-156 that mimic the structure of CaProLa, an calcium gated protein labeling technology

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	2019-05-10
Detector	PSI PILATUS 6M
Wavelength(s)	0.99989
Spacegroup name	P 41 21 2
Unit cell lengths	74.530, 74.530, 177.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.390 - 2.600
R-factor	0.2825
Rwork	0.281
R-free	0.31820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y2x 2wel
RMSD bond length	0.002
RMSD bond angle	0.482
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	2.700
High resolution limit [Å]	2.600	2.600
Rmerge	0.106	0.851
Number of reflections	16118	1676
<I/σ(I)>	12.78
Completeness [%]	99.7	99.3
Redundancy	9.2	9.9
CC(1/2)	0.998	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M MES pH 6.0, 0.2 M calcium acetate, 18% (m/v) PEG 8000