5Y2X

Crystal structure of apo-HaloTag (M175C)

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 43 21 2
Unit cell lengths	62.642, 62.642, 164.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.440 - 2.020
Rwork	0.163
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kaf
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1-2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.020
Rmerge	0.094	0.334
Number of reflections	22255
<I/σ(I)>	26.4
Completeness [%]	99.5
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25% PEG 20K, 0.1M Tris pH 8.2, 200mM MgCl2, 5% butanol.