5D37

Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 16 round 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OTHER
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-08-19
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	39.357, 83.480, 171.305
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.826 - 2.040
R-factor	0.2386
Rwork	0.234
R-free	0.31770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iiv
RMSD bond length	0.008
RMSD bond angle	1.095
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	42.830
High resolution limit [Å]	2.040
Rmerge	0.125
Number of reflections	36939
<I/σ(I)>	11.53
Completeness [%]	99.9
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	11% (W/V) PEG 3350, 0.1M BIS-TRIS PROPANE, PH 8.5, 0.2M NAF