5D2W

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 5 Wild Type

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	2013-10-23
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 61 2 2
Unit cell lengths	97.126, 97.126, 155.513
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.057 - 1.660
R-factor	0.1855
Rwork	0.184
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rkx
RMSD bond length	0.016
RMSD bond angle	1.514
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.060	1.720
High resolution limit [Å]	1.660	1.660
Rmerge	0.130	1.200
Number of reflections	51184
<I/σ(I)>	15.89	1.51
Completeness [%]	98.9	93.03
Redundancy	18.6	10.3
CC(1/2)	0.999	0.637

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