4Z08

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 1 KE07 design

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	2014-03-08
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 61 2 2
Unit cell lengths	97.220, 97.220, 156.278
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.649 - 1.800
R-factor	0.2239
Rwork	0.222
R-free	0.26730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rkx
RMSD bond length	0.005
RMSD bond angle	0.707
Data reduction software	XDS
Data scaling software	Aimless (1.7.6)
Phasing software	MOLREP (11.1.00)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.300	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	41000
<I/σ(I)>	18.7	0.86
Completeness [%]	99.8	98.9
Redundancy	20.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	15% (W/V) PEG 3350, 0.1M BIS-TRIS PROPANE, PH 8.5, 0.2M NaF