4TPO

High-resolution structure of TxtE with bound tryptophan 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	2013-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	65.832, 79.657, 112.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.020 - 1.225
R-factor	0.139
Rwork	0.138
R-free	0.16026
RMSD bond length	0.025
RMSD bond angle	2.256
Data scaling software	SCALA (3.3.21)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.021	37.687	1.290
High resolution limit [Å]	1.225	3.870	1.225
Rmerge		0.119	0.995
Rmeas	0.148
Rpim	0.075	0.071	0.654
Total number of observations	612659	20874	68503
Number of reflections	170299
<I/σ(I)>	5.6	11.5	1
Completeness [%]	98.0	97.9	90.1
Redundancy	3.6	3.6	3

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