9D03

Co-crystal structure of circularly permuted human taspase-1 bound to ligand SMDC1014689 1-(ethenesulfonyl)-4-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}piperazine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 65
Unit cell lengths	60.330, 60.330, 316.670
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.830 - 2.450
R-factor	0.162
Rwork	0.159
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (DEV_2621)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.830	46.830
High resolution limit [Å]	2.450	2.450
Rmerge	0.069	0.578
Rmeas	0.074	0.036
Total number of observations	184707
Number of reflections	23935	283
<I/σ(I)>	20.95	4
Completeness [%]	99.9	100
Redundancy	7.72	7.69
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	289	HUMAN TASPASE-1 VCID 11900 AT 9.23 MG/ML IN 20 MM HEPES PH 8, 0.5 M NACL, 5% GLYCEROL AGAINST PACT SCREEN CONDITION B11 CONTAINING 0.1M MES, PH 5.8, 17% PEG 6000, 0.2M CALCIUM CHLORIDE + 2.5MM 107873 (SMDC1014689) SUPPLEMENTED WITH 20% ETHYLENE GLYCOL AS A CRYO-PROTECTANT, CRYSTAL TRACKING ID 286834 A5, UNIQUE PUCK ID KJB2-3, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K