6I0I

Structure of the streptomyces subtilisin and TAMP inhibitor (SSTI)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.918409
Spacegroup name	P 1 21 1
Unit cell lengths	46.481, 35.153, 64.016
Unit cell angles	90.00, 105.71, 90.00

Refinement procedure

Resolution	44.745 - 1.448
R-factor	0.1939
Rwork	0.192
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2sic
Data reduction software	XDS (BUILT=20180126)
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.740	44.740	1.470
High resolution limit [Å]	1.450	7.930	1.450
Rmerge	0.116	0.031	1.095
Rmeas	0.136	0.036	1.333
Rpim	0.070	0.019	0.744
Total number of observations	129945	858	4620
Number of reflections	35535	242	1593
<I/σ(I)>	8.3	34.2	1.1
Completeness [%]	99.3	98.3	90.9
Redundancy	3.7	3.5	2.9
CC(1/2)	0.996	0.999	0.414

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.3 M NaCitrate 50 mM HEPES 7.5 14mg/ml protein