6C7T

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 20 round 5

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	97.765, 97.765, 157.027
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.330 - 1.830
R-factor	0.2005
Rwork	0.200
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d30
RMSD bond length	0.008
RMSD bond angle	0.833
Data reduction software	XDS (VERSION Jun 1, 2017)
Data scaling software	Aimless (version 0.5.32)
Phasing software	MOLREP (Vers 11.5.05)
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.330	1.895
High resolution limit [Å]	1.830	1.830
Rmerge	0.022	0.870
Rmeas	0.031	1.230
Number of reflections	39775	3871
<I/σ(I)>	14.73
Completeness [%]	100.0	99.87
Redundancy	2	2
CC(1/2)	1.000	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING	7.25	277	25 mM HEPES pH 7.25, 100 mM NaCl