3S3U

Crystal Structure of Uncleaved ThnT T282C

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)	0.80011,0.7336,1.00961
Spacegroup name	P 21 21 2
Unit cell lengths	140.534, 68.651, 73.761
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.540 - 1.600
R-factor	0.1595
Rwork	0.158
R-free	0.19110
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.482
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.650
High resolution limit [Å]	1.600	3.660	1.600
Rmerge	0.058	0.023	0.664
Number of reflections	89654
<I/σ(I)>	9.9
Completeness [%]	94.5	99.7	68.3
Redundancy	6.8	7.2	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	12%PEG3350, 0.5M NaAcetate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
2	VAPOR DIFFUSION, SITTING DROP	7.5	298	12%PEG3350, 0.5M NaAcetate, 200uM EtHgPhosphate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K