3U3L

Crystal structure of the selenomethionine derivative of tablysin-15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97625
Spacegroup name	P 31 2 1
Unit cell lengths	69.556, 69.556, 86.209
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.736 - 1.570
R-factor	0.186
Rwork	0.185
R-free	0.21060
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.035
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.600
High resolution limit [Å]	1.570	4.260	1.570
Rmerge	0.060	0.040	0.327
Number of reflections	34232
<I/σ(I)>	18
Completeness [%]	99.4	98.3	91.1
Redundancy	15.9	14.7	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	10 % PEG 6000, 100 mM citrate, 13 mM praseodymium (III) acetate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K