8B6N

X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 141-156 (cpHaloTagDelta)

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	2018-02-10
Detector	PSI PILATUS 6M
Wavelength(s)	0.97797
Spacegroup name	C 2 2 21
Unit cell lengths	45.850, 79.320, 154.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 2.300
R-factor	0.2165
Rwork	0.215
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y2x
RMSD bond length	0.004
RMSD bond angle	0.659
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	0.065	0.651
Number of reflections	12786	1438
<I/σ(I)>	15.83	2.2
Completeness [%]	99.1	94.6
Redundancy	6.2	5.1
CC(1/2)	0.999	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M CHES pH 9.5, 1.0 M trisodium citrate with 40% (v/v) polypropylene glycol P400 additive