6UKD

Co-complex of S. pyogenes 10782 streptopain bound with a nitrile-based specific covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97945
Spacegroup name	P 2 21 21
Unit cell lengths	37.273, 50.398, 114.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.127 - 1.589
R-factor	0.1545
Rwork	0.153
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d8b
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.130	1.660
High resolution limit [Å]	1.580	1.590
Rmerge	0.087	0.404
Rmeas	0.115	0.477
Rpim	0.045	0.222
Number of reflections	29409	2644
<I/σ(I)>	17.4	2.2
Completeness [%]	98.3	90
Redundancy	5.8	3.5
CC(1/2)		0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.2 M sodium nitrate, 33% PEG3350