7ATL

EstCE1, a hydrolase with promiscuous acyltransferase activity

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-20
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 61 2 2
Unit cell lengths	99.433, 99.433, 228.132
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.624 - 2.478
Rwork	0.204
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ci8
RMSD bond length	0.009
RMSD bond angle	1.567
Data reduction software	XDS (VERSION Mar 15, 2019)
Data scaling software	XSCALE (VERSION Mar 15, 2019)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.630
High resolution limit [Å]	2.478	2.478
Rmerge		2.092
Number of reflections	44454	7167
<I/σ(I)>	7.1	1.1
Completeness [%]	99.1	99
Redundancy	10.5	10.5
CC(1/2)	0.978	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	2 ul (17 mg/ml protein, 50 mM Na-phophate, pH 7.5) + 2 ul (10% PEG8000, 200 mM Mg(OAc)2), cryo buffer: 10% PEG8000, 12% PEG400, 200 mM Mg(OAc)2