9V6F

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	2025-01-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	95.734, 114.370, 202.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.772 - 2.639
R-factor	0.192588558857
Rwork	0.191
R-free	0.23047
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.624
Data reduction software	HKL-3000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.780	2.640
High resolution limit [Å]	2.630	2.640
Number of reflections	64282	65100
<I/σ(I)>	16.6
Completeness [%]	97.3
Redundancy	13.2
CC(1/2)	0.980	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% w/v PEG 4000, 20% v/v glycerol 0.02 M of each alcohol 0.1 M MES/imidazole pH 6.5