3IIP

Evolutionary optimization of computationally designed enzymes: Kemp eliminases of the KE07 series

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-04
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9333
Spacegroup name	P 31
Unit cell lengths	106.874, 106.874, 127.659
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.21995
Rwork	0.218
R-free	0.26574
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iip
RMSD bond length	0.032
RMSD bond angle	2.476
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	72858
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microbatch under oil	7.5	292	NaI 0.2M, Bis Tris 0.1M, pH7.5, 20% PEG3350, Microbatch under oil, temperature 292K