9D04

CO-CRYSTAL STRUCTURE OF CIRCULARLY PERMUTED HUMAN TASPASE-1 BOUND TO LIGAND SMDC994967 1-(ETHENESULFONYL)-4-{[4- (TRIFLUOROMETHOXY)PHENYL]METHYL}PIPERAZINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-05
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 65
Unit cell lengths	60.280, 60.280, 318.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.140 - 2.100
R-factor	0.156
Rwork	0.153
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal structure
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (DEV_2467)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.140	30.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.071	0.565
Number of reflections	38039	22245
<I/σ(I)>	17.25	3.47
Completeness [%]	99.9	99.9
Redundancy	5.85

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 107546 (SMDC994967) SUPPLEMENTED WITH 20% ETHYLENE GLYCOL AS A CRYO-PROTECTANT, CRYSTAL TRACKING ID 282660C3, UNIQUE PUCK ID GSA4-1