8AES

Crystal structure of a thermophilic O6-alkylguanine-DNA alkyltransferase-derived self-labeling protein-tag

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	193.15
Detector technology	PIXEL
Collection date	2022-06-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	100.835, 119.435, 180.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.380 - 2.800
R-factor	0.1989
Rwork	0.196
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zye
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.380	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.138	0.756
Number of reflections	53272	7791
<I/σ(I)>	7.1
Completeness [%]	98.4
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2M tri-Potassium citrate, 20% (w/v) PEG 3350