5D33

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 12 round 7

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	2014-03-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	38.984, 82.722, 176.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.071 - 1.590
R-factor	0.2006
Rwork	0.199
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iiv
RMSD bond length	0.007
RMSD bond angle	1.034
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	44.240
High resolution limit [Å]	1.590
Rmerge	0.113
Number of reflections	76765
<I/σ(I)>	13.54
Completeness [%]	98.2
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	11% (W/V) PEG 3350, 0.1M BIS-TRIS PROPANE, PH 8.5, 0.2M NAF