4A29

Structure of the engineered retro-aldolase RA95.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-02-04
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	53.940, 62.590, 79.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.980 - 1.100
R-factor	0.12
Rwork	0.120
R-free	0.13700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lbl
RMSD bond length	0.009
RMSD bond angle	1.297
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.130
High resolution limit [Å]	1.100	1.100
Rmerge	0.020	0.240
Number of reflections	101040
<I/σ(I)>	34.14	4.21
Completeness [%]	91.8	57.3
Redundancy	4.1	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		301	0.2 M DL-MALIC ACID PH 7.0, 20% W/V PEG 3350, 28 DEGREES CELSIUS.