9RL0

CDP-tyvelose 2-epimerase from Thermodesulfatator atlanticus

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	2018-11-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0723
Spacegroup name	P 1 21 1
Unit cell lengths	132.415, 90.510, 133.624
Unit cell angles	90.00, 101.19, 90.00

Refinement procedure

Resolution	46.640 - 2.600
R-factor	0.2438
Rwork	0.241
R-free	0.28930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.575
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.640	2.630
High resolution limit [Å]	2.600	2.600
Rmerge	0.129	0.804
Rmeas	0.179
Rpim	0.124	0.773
Number of reflections	93417	3388
<I/σ(I)>	4.06
Completeness [%]	97.6	68.7
Redundancy	1.7	1.5
CC(1/2)	0.980	0.430

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	using 0.2 M potassium thiocyanate and 20% PEG 3350 (ShotGun D4) 1 mM NAD+, 1 mM CDP and 7.5 -30 mg/ml protein.