8B6P

X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 154-156 (cpHaloTag7_154-156)

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	2019-02-02
Detector	PSI PILATUS 6M
Wavelength(s)	0.99986
Spacegroup name	P 21 21 21
Unit cell lengths	68.870, 94.660, 100.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.790 - 1.100
R-factor	0.1376
Rwork	0.137
R-free	0.14900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y2x
RMSD bond length	0.010
RMSD bond angle	1.165
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	1.200
High resolution limit [Å]	1.100	1.100
Rmerge	0.048	0.174
Number of reflections	251839	54597
<I/σ(I)>	17.68	8.49
Completeness [%]	95.4	90.8
Redundancy	4.3	4.1
CC(1/2)	0.998	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Bicine pH 9.0, 1.6 M ammonium sulfate