3TM2

Crystal structure of mature ThnT with a covalently bound product mimic

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	CCD
Collection date	2009-05-30
Detector	RAYONIX MX-325
Wavelength(s)	0.80011
Spacegroup name	P 21 21 2
Unit cell lengths	141.543, 67.324, 73.792
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.400 - 2.000
R-factor	0.1665
Rwork	0.165
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s3u
RMSD bond length	0.016
RMSD bond angle	1.504
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	2.000	4.700	2.000
Rmerge	0.121	0.033	0.653
Number of reflections	47965
<I/σ(I)>	5.9
Completeness [%]	99.7	99.5	98.1
Redundancy	6.7	6.7	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	15% PEG3350, 0.5M NaAcetate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K