8J1O

Crystal structure of HaloTag complexed with BTTA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-07
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97960
Spacegroup name	P 43 21 2
Unit cell lengths	63.088, 63.088, 163.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.155 - 1.991
R-factor	0.1575
Rwork	0.155
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	0.963
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.155	2.020
High resolution limit [Å]	1.990	1.990
Number of reflections	23615
<I/σ(I)>	22.03
Completeness [%]	99.5
Redundancy	4.5
CC(1/2)	0.999	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.3M Ammonium sulfate, 0.1M citric acid pH 5.3, 2% MPD