9V67

The crystal structure of a ThDP-dependent enzyme PpBFD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97923
Spacegroup name	P 21 21 21
Unit cell lengths	97.690, 111.933, 199.637
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.683 - 2.250
R-factor	0.190241570047
Rwork	0.188
R-free	0.22899
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.531
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.850	2.290
High resolution limit [Å]	2.250	2.250
Number of reflections	104323	5120
<I/σ(I)>	8.6
Completeness [%]	99.9
Redundancy	7.3
CC(1/2)	0.989	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% w/v PEG 8000, 20% v/v ethylene glycol, 0.02 M of each monosaccharide 0.1 M MES/imidazole pH 6.5