4TPN

High-resolution structure of TxtE in the absence of substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	65.696, 79.436, 112.355
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.860 - 1.180
R-factor	0.1629
Rwork	0.163
R-free	0.17110
RMSD bond length	0.018
RMSD bond angle	1.661
Data scaling software	SCALA (3.3.21)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.862	37.608	1.240
High resolution limit [Å]	1.180	3.730	1.180
Rmerge		0.034	1.362
Rmeas	0.054
Rpim	0.024	0.017	0.708
Total number of observations	890795	30535	99205
Number of reflections	182976
<I/σ(I)>	13.9	42.3	1.1
Completeness [%]	94.9	98.5	81.1
Redundancy	4.9	4.8	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	1.25 M Li2SO4, 0.5 M (NH4)2SO4