7ZBA

HaloTag with Me-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	2021-04-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	44.363, 81.499, 159.652
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.560 - 1.230
R-factor	0.2361
Rwork	0.235
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u32
RMSD bond length	0.005
RMSD bond angle	0.865
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.300
High resolution limit [Å]	1.230	1.230
Rmeas	0.090	1.600
Number of reflections	325063	52017
<I/σ(I)>	14.16	1.15
Completeness [%]	99.8
Redundancy	10.5	8.2
CC(1/2)	0.999	0.310

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	280	25% v/v PEG smear medium, 0.1 M Tris