8A1B

TraI trans-esterase domain from pKM101 (apo)

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 PILATUS3 6M
Wavelength(s)	0.974
Spacegroup name	P 21 21 21
Unit cell lengths	40.166, 80.628, 90.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.220 - 1.700
R-factor	0.1746
Rwork	0.173
R-free	0.19460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l6t
RMSD bond length	0.010
RMSD bond angle	1.016
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.220	1.761
High resolution limit [Å]	1.700	1.700
Number of reflections	33141	3253
<I/σ(I)>	12.42
Completeness [%]	99.9
Redundancy	2
CC(1/2)	0.999	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% PEG 4000, 20% glycerol, 0.03M MgCl2, 0.03M CaCl, 0.1M MOPS/HEPES-Na pH 7.5