6TFA

Structure of the engineered retro-aldolase RA95.5-8F F112L

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	2019-07-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	75.098, 101.865, 120.527
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.001 - 2.163
R-factor	0.2304
Rwork	0.229
R-free	0.27850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5an7
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.920	47.000	2.230
High resolution limit [Å]	2.160	8.920	2.160
Rmerge	0.177	0.128	2.447
Rmeas		0.140	2.697
Rpim		0.056	1.109
Total number of observations		4996	22607
Number of reflections	49820	827	4164
<I/σ(I)>	5.7	13.8	1.3
Completeness [%]	99.4	99.4	97.5
Redundancy	6	6	5.4
CC(1/2)		0.977	0.380

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.14	293.15	200 mM sodium chloride 22.91 %w/v PEG 3350 100 mM BIS-TRIS pH 6.14