5K44

Structure of Mycobacterium thermoresistibile trehalose-6-phosphate synthase in a complex with Trehalose-6-phosphate.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96862
Spacegroup name	I 41 2 2
Unit cell lengths	127.225, 127.225, 207.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.232 - 1.925
R-factor	0.1503
Rwork	0.149
R-free	0.17360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jij
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER (2.5.3)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	103.800	103.800	2.150
High resolution limit [Å]	1.925	4.300	1.930
Rmerge	0.096	0.054	0.562
Number of reflections	64496
<I/σ(I)>	15.6
Completeness [%]	100.0	100	100
Redundancy	12.7	11.6	12.7
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10	291	0.1M CHES pH 10 0.7M sodium potassium tartrate 10% v/v ethylene glycol.