5EH9

Indirect contributions of mutations underlie optimization of new enzyme function

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	2015-02-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	54.511, 55.473, 79.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.470 - 1.290
R-factor	0.11693
Rwork	0.115
R-free	0.15347
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dhb
RMSD bond length	0.026
RMSD bond angle	2.244
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall
Low resolution limit [Å]	45.470
High resolution limit [Å]	1.290
Number of reflections	61128
<I/σ(I)>	16.33
Completeness [%]	99.8
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	25% (w/v) PEG 4 K, 20% (v/v) glycerol, 80 mM Tris-HCl, pH 8.5, 160 mM MgCl2