9WVZ

crystal structure of retro-aldolase T53L/K210H RA95.5-8 with a covalently bound cyclohexenone derivative

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-06-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	62.750, 69.171, 69.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.030 - 1.790
R-factor	0.17608
Rwork	0.174
R-free	0.21229
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.892
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.790	1.790
Number of reflections	28483	2814
<I/σ(I)>	24.7
Completeness [%]	98.5
Redundancy	8.9
CC(1/2)	0.995	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	298	0.2 M ( NH4)2SO4, 0.1M MES pH6.5, 30% v/v PEG 5000 MME.