4XAG

Cycles of destabilization and repair underlie the evolution of new enzyme function

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	85.886, 86.304, 88.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.405 - 1.600
R-factor	0.1659
Rwork	0.164
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gy0
RMSD bond length	0.018
RMSD bond angle	1.779
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall
Low resolution limit [Å]	39.410
High resolution limit [Å]	1.600
Rmerge	0.121
Number of reflections	87372
<I/σ(I)>	14.24
Completeness [%]	100.0
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	100 mM cacodylate, 30% 2-methyl-2,4-pentanediol