6UX6

Cruzain covalently bound by a vinylsulfone compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	40.509, 122.127, 34.585
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.756 - 1.940
R-factor	0.2235
Rwork	0.221
R-free	0.26850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1me4
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.940	5.260	1.940
Rmerge	0.125	0.095	0.241
Rmeas	0.137	0.103	0.269
Rpim	0.056	0.041	0.118
Number of reflections	13196	769	577
<I/σ(I)>	7.5
Completeness [%]	98.2	99	88.5
Redundancy	5.9	6.1	5.2
CC(1/2)		0.986	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	Bis-Tris, PEG3350