5Y2Y

Crystal structure of HaloTag (M175C) complexed with dansyl-PEG2-HaloTag ligand

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	2015-12-14
Detector	ADSC QUANTUM 270
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	44.393, 72.355, 174.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.730 - 2.270
R-factor	0.161
Rwork	0.158
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kaf
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.10.1-2155)
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.310
High resolution limit [Å]	2.270	2.270
Rmerge	0.056	0.073
Number of reflections	26399
<I/σ(I)>	56.1	38.6
Completeness [%]	98.4	88
Redundancy	10.4	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.8M ammonium sulfate, 0.1M citric acid pH5.5.