5E4Y

Orthorhombic structure of the acetyl esterase MekB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.8729
Spacegroup name	P 21 21 21
Unit cell lengths	58.346, 79.946, 142.177
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.736 - 2.800
R-factor	0.1885
Rwork	0.186
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d60
RMSD bond length	0.002
RMSD bond angle	0.490
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.740	2.950
High resolution limit [Å]	2.800	2.800
Rmerge		0.083
Number of reflections	16961
<I/σ(I)>	6.01	2.6
Completeness [%]	99.7	99.9
Redundancy	5.9	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M MES pH 6, 5 % PEG 1000, 30 % PEG 600, 10 % Glycerol