8A1C

TraI trans-esterase domain from pKM101 (DNA bound)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.974
Spacegroup name	P 21 21 21
Unit cell lengths	43.444, 81.643, 90.785
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.820 - 2.100
R-factor	0.2273
Rwork	0.225
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l6t
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.820	2.175
High resolution limit [Å]	2.100	2.100
Number of reflections	19496	1908
<I/σ(I)>	9.16
Completeness [%]	99.8	99.79
Redundancy	2	2
CC(1/2)	0.996	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% PEG 20000, 20% PEG MME 550, 0.3 M sodium nitrate, 0.03 M disodium hydrogen phosphate, 0.03 M ammonium sulfate, 0.1 M MES/imidazole pH 6.5