5HXU

Structure-function analysis of functionally diverse members of the cyclic amide hydrolase family of Toblerone fold enzymes

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	2014-02-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.28221
Spacegroup name	P 41 21 2
Unit cell lengths	83.415, 83.415, 216.234
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.500 - 1.830
R-factor	0.21268
Rwork	0.211
R-free	0.25165
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bvq
RMSD bond length	0.017
RMSD bond angle	1.729
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.700	1.870
High resolution limit [Å]	1.830	1.830
Number of reflections	67015
<I/σ(I)>	22.2	3.5
Completeness [%]	98.1	81
Redundancy	26.6	20.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	Protein at 15 mg/mL; reservoir was 2.5 M ammonium sulfate with 10% (v/v) MMT buffer at pH 9; sitting drop setup with 150 nL plus 150 nL drops; crystals cryo-protected with AP/E core 150 basestock (Mobile 1, Australia).