8B31

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

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)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	48.086, 78.593, 89.788
Unit cell angles	90.00, 93.89, 90.00

Refinement procedure

Resolution	48.022 - 1.750
Rwork	0.196
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3juj
RMSD bond length	0.010
RMSD bond angle	1.649
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]	89.580	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.059	0.866
Rmeas	0.069	1.025
Rpim	0.035	0.541
Number of reflections	67139	3700
<I/σ(I)>	10.5	1.3
Completeness [%]	99.8	99.7
Redundancy	3.7	3.5
CC(1/2)	0.990	0.651

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	292.15	Bis-Tris-Propane, PEG3350, KSCN, Ethylene Glycol