5J3Z

Crystal structure of m2hTDP2-CAT in complex with a small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	61.010, 42.800, 108.760
Unit cell angles	90.00, 94.15, 90.00

Refinement procedure

Resolution	39.810 - 1.800
R-factor	0.174
Rwork	0.173
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gyz
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.800	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.051	0.166
Number of reflections	51393
<I/σ(I)>	9.7	2
Completeness [%]	98.0	79.7
Redundancy	2.9	2.1
CC(1/2)	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Bis-Tris propane pH 7.5, 0.2 M sodium citrate, 20% w/v PEG3350, 0.3% v/v DMSO