7ZBD

HaloTag with TRaQ-G ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	166.905, 50.460, 79.476
Unit cell angles	90.00, 117.74, 90.00

Refinement procedure

Resolution	47.750 - 1.680
R-factor	0.188
Rwork	0.186
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u32
RMSD bond length	0.012
RMSD bond angle	1.173
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.790
High resolution limit [Å]	1.680	1.680
Rmeas	0.120	1.200
Number of reflections	127898	20136
<I/σ(I)>	7.24	0.98
Completeness [%]	98.4	96.2
Redundancy	3
CC(1/2)	0.990	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	20% v/v PEG 6000, 10% ethylene glycol, 0.1M magnesium chloride hexahydrate and 0.1M MES