4UB9

Structural and catalytic characterization of molinate hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.265
Spacegroup name	C 1 2 1
Unit cell lengths	367.696, 99.079, 131.337
Unit cell angles	90.00, 109.61, 90.00

Refinement procedure

Resolution	123.720 - 2.270
R-factor	0.20234
Rwork	0.201
R-free	0.22864
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse structure of SeMet- mutant
RMSD bond length	0.013
RMSD bond angle	1.548
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHARP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall
Low resolution limit [Å]	100.000
High resolution limit [Å]	2.270
Number of reflections	183046
<I/σ(I)>	12.2
Completeness [%]	93.6
Redundancy	2.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.095M sodium citrate tribasic dihydrate, pH 5.6-6.4, 19% v/v 2-propanol, 19% polyethylene glycol 4000, 5% v/v glycerol ZnCl2
1	VAPOR DIFFUSION		293	0.095M sodium citrate tribasic dihydrate, pH 5.6-6.4, 19% v/v 2-propanol, 19% polyethylene glycol 4000, 5% v/v glycerol ZnCl2