4PEK

Crystal structure of a computationally designed retro-aldolase, RA114.3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12
Spacegroup name	P 21 21 21
Unit cell lengths	53.800, 63.080, 93.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.470 - 1.600
R-factor	0.149
Rwork	0.147
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tc7
RMSD bond length	0.014
RMSD bond angle	1.369
Refinement software	PHENIX ((phenix.refine: dev_1593))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.600
Number of reflections	42455
<I/σ(I)>	17.84
Completeness [%]	99.8
Redundancy	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.15	0.2 M ammonium acetate, 0.1 M sodium citrate, pH 5.6 and 30 % (w/v) PEG 4000