6UGK

CRYSTAL STRUCTURE OF CIRCULARLY PERMUTED HUMAN TASPASE-1

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	2016-03-25
Detector	RAYONIX MX300HE
Wavelength(s)	0.97856
Spacegroup name	P 65
Unit cell lengths	60.300, 60.300, 319.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.410 - 2.150
R-factor	0.161
Rwork	0.159
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a8j
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (DEV_2328)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.410	2.200
High resolution limit [Å]	2.150	2.150
Rmerge	0.078	0.520
Rmeas	0.086	0.044
Total number of observations	206406
Number of reflections	35513	412
<I/σ(I)>	15.24	3.74
Completeness [%]	99.9	99.8
Redundancy	5.8	5.8
CC(1/2)	0.998	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	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 B11 optimization screen containing 16% PEG 6000, 0.1 M MES pH 5.8, 0.2 M calcium chloride supplemented with 20% ethylene glycol as a cryo-protectant, crystal tracking ID 271056c2, unique puck ID izc9-6