5D38

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 17 round 7-2

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	38.996, 81.290, 168.667
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.406 - 1.427
R-factor	0.1955
Rwork	0.194
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iiv
RMSD bond length	0.006
RMSD bond angle	1.088
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]	23.410
High resolution limit [Å]	1.427
Rmerge	0.110
Number of reflections	100612
<I/σ(I)>	11.22
Completeness [%]	99.8
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	21% (W/V) PEG 3350, 0.1M BIS-TRIS PROPANE, PH 8.5, 0.2M NAF