6UQD

Co-complex of S. pyogenes 10782 streptopain bound with a SuFEx-based optimized small molecule 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	2018-02-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	45.624, 115.516, 50.265
Unit cell angles	90.00, 112.58, 90.00

Refinement procedure

Resolution	43.070 - 2.020
R-factor	0.217
Rwork	0.215
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rkx
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.070	2.050
High resolution limit [Å]	2.020	2.020
Rmerge	0.182	0.544
Number of reflections	29212	1464
<I/σ(I)>	7.2
Completeness [%]	94.5	93.1
Redundancy	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1-0.15 M sodium nitrate, 22-27% PEG3350