5OD1

Structure of the engineered metalloesterase MID1sc10 complexed with a phosphonate transition state analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000030
Spacegroup name	I 2 2 2
Unit cell lengths	32.349, 46.877, 112.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.000 - 1.340
R-factor	0.12867
Rwork	0.126
R-free	0.17113
RMSD bond length	0.017
RMSD bond angle	1.706
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.000	1.420
High resolution limit [Å]	1.340	1.340
Rmerge	0.042	0.761
Number of reflections	19644
<I/σ(I)>	12.91	1.4
Completeness [%]	99.3	98.6
Redundancy	6.3
CC(1/2)	0.999	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.6	293	200 mM HEPES pH 8.6, 14% (w/v) Polyethylene glycol 3350