6C7H

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 18 Design Trp50Ala mutant

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	2017-11-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 61 2 2
Unit cell lengths	97.438, 97.438, 156.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.520 - 2.430
R-factor	0.2215
Rwork	0.219
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d2w
RMSD bond length	0.008
RMSD bond angle	1.041
Data reduction software	XDS (VERSION Jun 1, 2017)
Data scaling software	Aimless (version 1.11.4)
Phasing software	MOLREP (Vers 11.5.05)
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.520	2.520
High resolution limit [Å]	2.430	2.430
Rmerge	0.205	5.876
Rmeas	0.209	5.956
Number of reflections	17228	1663
<I/σ(I)>	11.62	0.57
Completeness [%]	99.5	100
Redundancy	35.4	37.9
CC(1/2)	0.999	0.334

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	15 % (W/V) PEG3350, 0.1 M BIS-TRIS PROPANE, PH 8.5, 0.2M NAF