5K41

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

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	127.412, 127.412, 205.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.094 - 1.971
R-factor	0.1664
Rwork	0.165
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jij
RMSD bond length	0.007
RMSD bond angle	1.042
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER (2.5.3)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	102.810	102.810	2.200
High resolution limit [Å]	1.970	4.410	1.970
Rmerge	0.163	0.095	0.689
Rmeas	0.170
Rpim	0.048
Total number of observations	753000
Number of reflections	59763
<I/σ(I)>	9.5
Completeness [%]	100.0	100	99.9
Redundancy	12.6	11.3	12.9
CC(1/2)	0.996

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.