4K3U

Peptidoglycan O-acetylesterase in action, 30 min

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	70.120, 80.015, 122.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.539 - 2.158
R-factor	0.166
Rwork	0.160
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.057
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.540	2.235
High resolution limit [Å]	2.158	2.158
Number of reflections	3637
<I/σ(I)>	9.91	9.91
Completeness [%]	99.8	98.24

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291.15	100 mM Hepes pH 7.5 10-40% Peg 10,000, VAPOR DIFFUSION, HANGING DROP, temperature 291.15K