8XYN

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

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-27
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	I 1 2 1
Unit cell lengths	82.638, 73.333, 94.338
Unit cell angles	90.00, 112.52, 90.00

Refinement procedure

Resolution	23.280 - 2.300
R-factor	0.1873
Rwork	0.185
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.857
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.280	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.066	0.182
Number of reflections	23128	2250
<I/σ(I)>	13.8
Completeness [%]	99.5
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Tris-HCl, pH 8.0, 1.6 M ammonium sulfate, 4.3 mM N-Dodecyl-N,N-(dimethylammonio)butyrate