5MIF

Crystal structure of carboxyl esterase 2 (TmelEST2) from mycorrhizal fungus Tuber melanosporum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	P 65 2 2
Unit cell lengths	158.898, 158.898, 226.809
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.276 - 2.141
R-factor	0.1819
Rwork	0.180
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house
RMSD bond length	0.008
RMSD bond angle	1.159
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (dev_1647)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.280	2.260
High resolution limit [Å]	2.140	2.140
Rmerge	0.094	0.711
Number of reflections	93001
<I/σ(I)>	71.46	3.3
Completeness [%]	99.8	98.7
Redundancy	11.1	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	18 mg/ml in 25 mM Tris-HCl pH 8.0, 0.1M NaCl, 2% v/v Triton X-100) and 20% polyethylene glycol 3350 in 0.2 M KNO3 (pH 6.0)