3U0S

Crystal Structure of an Enzyme Redesigned Through Multiplayer Online Gaming: CE6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 41
Unit cell lengths	87.002, 87.002, 163.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.150 - 2.600
R-factor	0.17194
Rwork	0.171
R-free	0.19805
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.348
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.070	0.042	0.416
Number of reflections	37384
<I/σ(I)>	20.5
Completeness [%]	100.0	100	100
Redundancy	12.8	15	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	100mM HEPES pH 7.5, 2% v/v PEG-400, 2.0M (NH4)2SO4; 25mM HEPES pH 7.25, 100mM NaCl, 5% glycerol (mother liquor); A solution was prepared of CE6 (15mg/ml) in protein buffer with a 1:10,000 molar ratio of Bovine Pancreatic Trypsin (Sigma T1426) added about 25 minutes prior to setting drops (protein buffer), VAPOR DIFFUSION, HANGING DROP, temperature 291K