8AH9

De novo retro-aldolase RAbetaB-16.1

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	2021-01-13
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	55.482, 77.485, 60.652
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.110 - 1.747
Rwork	0.186
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6czg 6czj 6d0t
RMSD bond length	0.009
RMSD bond angle	1.487
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0349)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.110	1.810
High resolution limit [Å]	1.737	1.750
Rmerge	0.024
Rmeas	0.034
Rpim	0.024	0.565
Number of reflections	13587	1326
<I/σ(I)>	17.82
Completeness [%]	100.0
Redundancy	2
CC(1/2)	0.999	0.565

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	2 M ammonium sulfate, 0.1 M Bis-TRIS, pH 6.5