9E6U

Crystal structure of human Taspase1 in complex with ligand SMDC1041556

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979100
Spacegroup name	P 21 21 21
Unit cell lengths	60.705, 93.902, 105.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.059 - 2.488
R-factor	0.2037
Rwork	0.197
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a8j
RMSD bond length	0.015
RMSD bond angle	1.320
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.059	70.059	2.640
High resolution limit [Å]	2.488	7.450	2.488
Rmerge	0.055	0.027	0.670
Rmeas	0.068	0.033	0.829
Number of reflections	21399	1446	6159
<I/σ(I)>	11.16	33	1.44
Completeness [%]	96.4	94.9	92.7
Redundancy	2.708	2.669	2.709
CC(1/2)	0.998	0.998	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% MPD, 0.1 M MES, pH 6.5