6C7M

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 19 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	2017-11-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 61 2 2
Unit cell lengths	96.664, 96.664, 156.182
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.690 - 1.450
R-factor	0.1841
Rwork	0.183
R-free	0.19850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d30
RMSD bond length	0.007
RMSD bond angle	0.890
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]	19.690	1.502
High resolution limit [Å]	1.450	1.450
Rmerge	0.010	0.738
Rmeas	0.014	1.043
Number of reflections	76007	7064
<I/σ(I)>	30.07	1
Completeness [%]	99.1	93.84
Redundancy	2	2
CC(1/2)	1.000	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SMALL TUBES	7.25	277	25 mM HEPES, pH 7.25, 100 mM NaCl