6NW4

Evolution of a computationally designed Kemp eliminase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	61.304, 61.304, 121.278
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.630 - 3.000
R-factor	0.192
Rwork	0.187
R-free	0.29500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nz1
RMSD bond length	0.010
RMSD bond angle	1.160
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.630	48.630	3.100
High resolution limit [Å]	3.000	10.000	3.000
Rmerge	0.413	0.102	2.123
Rmeas	0.437	0.109	2.234
Total number of observations	54388
Number of reflections	5650	184	520
<I/σ(I)>	5.09	14.6	1.41
Completeness [%]	99.8	99.5	100
Redundancy	9.626	8.533	10.265
CC(1/2)	0.995	0.999	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M sodium citrate, 20 mM sodium sulfate, 43% v/v PEG 300, pH 5.6