6DNJ

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 28 round 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 61 2 2
Unit cell lengths	97.350, 97.350, 156.171
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.000 - 1.650
R-factor	0.17212
Rwork	0.172
R-free	0.18152
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c7m
RMSD bond length	0.008
RMSD bond angle	1.297
Data reduction software	XDS
Data scaling software	Aimless (1.11.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.000	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.130	2.000
Rmeas	0.130
Number of reflections	52414	2555
<I/σ(I)>	15.4	0.9
Completeness [%]	100.0	100
Redundancy	18.8	8.7
CC(1/2)	0.999	0.380

Crystallization Conditions

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