4XAF

Cycles of destabilization and repair underlie evolutionary transitions in enzymes

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	85.687, 85.733, 88.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.706 - 1.660
R-factor	0.1815
Rwork	0.179
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gy0
RMSD bond length	0.016
RMSD bond angle	1.652
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]	35.710
High resolution limit [Å]	1.660
Rmerge	0.078
Number of reflections	77440
<I/σ(I)>	17.63
Completeness [%]	99.9
Redundancy	7.3

Crystallization Conditions

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