6C8B

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 23 round 6

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 21 21 21
Unit cell lengths	38.768, 81.809, 168.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.876 - 1.610
R-factor	0.1968
Rwork	0.195
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d32
RMSD bond length	0.006
RMSD bond angle	0.832
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]	19.880	1.668
High resolution limit [Å]	1.610	1.610
Rmerge	0.022	0.800
Rmeas	0.030	1.134
Number of reflections	70476	6901
<I/σ(I)>	11.89	0.84
Completeness [%]	99.9	99.93
Redundancy	2	2
CC(1/2)	1.000	0.457

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	15% PEG3350, 0.1M Bis-tris propane, pH 8.5, 0.2M NaF