8CIP

Crystal structure of transketolase from Geobacillus stearothermophilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-11
Detector	DECTRIS EIGER2 XE CdTe 16M
Wavelength(s)	0.6888
Spacegroup name	P 1
Unit cell lengths	79.440, 82.710, 106.140
Unit cell angles	80.89, 68.34, 69.99

Refinement procedure

Resolution	49.290 - 2.100
R-factor	0.1709
Rwork	0.168
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.123
Data reduction software	XDS (v10 Jan 2022 BUILT= 0220220)
Data scaling software	XSCALE (v10 Jan 2022 BUILT= 0220220)
Phasing software	PHENIX (v1.20.1-4487)
Refinement software	PHENIX (v1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.670	77.670	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge		0.032
Rmeas	0.152	0.038	1.411
Number of reflections	126234	1396	9325
<I/σ(I)>	7.66
Completeness [%]	91.6		91.4
Redundancy	3.83		3.84
CC(1/2)	0.996	0.998	0.446

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1:1 mix of protein drop and reservoir drop. Protein drop: glycine 0.05 M pH 7.9, thiamine diphosphate 2 mM, magnesium chloride 10 mM, protein 8 mg/ml. Reserviur drops: PEG 3350 23.4%, Bis-Tris 0.1 M pH 6.5, ammonium acetate 0.2 M.