4WGX

Crystal Structure of Molinate Hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	I 21 21 21
Unit cell lengths	126.429, 226.317, 265.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.621 - 2.290
R-factor	0.1774
Rwork	0.176
R-free	0.20320
RMSD bond length	0.008
RMSD bond angle	1.188
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.165	2.330
High resolution limit [Å]	2.290	2.290
Rmerge	0.182
Number of reflections	170085
<I/σ(I)>	16.3	1.6
Completeness [%]	99.9	99
Redundancy	20.3	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277.15	Microcrystals obtained in 45 % MPD, 0.2 M ammonium acetate, 0.1 M BIS-Tris pH 6 were used as microseeds to create larger crystals in 48 % MPD, 0.2 M ammonium acetate, 0.1 M BIS-Tris pH 6.0.