8B68

Crystal structure of UDP-glucose pyrophosphorylase from Thermocrispum agreste DSM 44070 in complex with UDP-glucose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976300
Spacegroup name	P 1 21 1
Unit cell lengths	48.036, 78.433, 90.289
Unit cell angles	90.00, 93.90, 90.00

Refinement procedure

Resolution	90.079 - 1.600
Rwork	0.176
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	TgalU-nat
RMSD bond length	0.011
RMSD bond angle	1.790
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.080	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.049	1.250
Rpim	0.020	0.510
Number of reflections	87903	8740
<I/σ(I)>	12.7
Completeness [%]	99.8	99.8
Redundancy	6.7	6.9
CC(1/2)	0.990	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292.15	Bis-Tris-Propan, polyethylene glycol 3350, potassium thiocyanate (KSCN) and ethylene glycol