6CAI

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 24 round 7

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 21 21 21
Unit cell lengths	38.941, 82.412, 176.032
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.799 - 1.820
R-factor	0.2002
Rwork	0.198
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d33
RMSD bond length	0.009
RMSD bond angle	0.954
Data reduction software	XDS
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]	47.799	1.885
High resolution limit [Å]	1.820	1.820
Rmerge	0.021	0.660
Rmeas	0.031	0.930
Number of reflections	51926	10194
<I/σ(I)>	12.5	0.97
Completeness [%]	100.0	99.8
Redundancy	2	2
CC(1/2)	1.000	0.487

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	15% PEG3350, 0.1M Bis-tris propane pH 7.5, 0.2M NaF