8XTB

Crystal structure of a novel PU plastic degradation urethanase UMG-SP2 from uncultured bacterium in complex with ligand

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979183
Spacegroup name	P 43 21 2
Unit cell lengths	84.936, 84.936, 275.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.230 - 2.350
R-factor	0.2083
Rwork	0.207
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.617
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.500
High resolution limit [Å]	2.350	6.990	2.350
Number of reflections	43036	3022	12905
<I/σ(I)>	7.68		2.2
Completeness [%]	99.9		99.6
Redundancy	17		16.2
CC(1/2)	0.995	0.996	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	1.26M (NH4)2SO4, 0.1M HEPES pH 7.5