4PEJ

Crystal structure of a computationally designed retro-aldolase, RA110.4 (Cys free)

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	35.490, 74.160, 94.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.966 - 1.850
R-factor	0.2127
Rwork	0.211
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w02
RMSD bond length	0.007
RMSD bond angle	1.019
Refinement software	PHENIX ((phenix.refine: dev_1593))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.850
Number of reflections	21967
<I/σ(I)>	1.5
Completeness [%]	99.1
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.15	0.1 M Sodium acetate, pH 4.5 and 40% (v/v) PEG 400