6DKV

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 21 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	96.266, 96.266, 155.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.968 - 1.890
R-factor	0.1884
Rwork	0.188
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d30
RMSD bond length	0.014
RMSD bond angle	1.325
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.970	1.958
High resolution limit [Å]	1.890	1.890
Rmerge	0.023	0.857
Rmeas	0.033
Number of reflections	34667	3379
<I/σ(I)>	19.69	0.8
Completeness [%]	100.0	99.94
Redundancy	2	2
CC(1/2)	1.000	0.483

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.25	277	25 mM HEPES pH 7.25, 0.1M NaCl