6YOF

Structure of PepTSt from COC IMISX setup collected by rotation serial crystallography on crystals prelocated by 2D X-ray phase-contrast imaging

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	102.450, 110.700, 111.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.550 - 2.450
R-factor	0.2198
Rwork	0.218
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d58
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.550	2.510
High resolution limit [Å]	2.450	2.450
Rmeas	0.470	70.400
Number of reflections	23572	1819
<I/σ(I)>	13.01	1.34
Completeness [%]	100.0	100
Redundancy	52.17	46.37
CC(1/2)	0.990	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7	293	250-325 mM NH4H2PO4, 100 mM HEPES, pH 7.0, 21-22 %(v/v) PEG 400 and 10 mM Ala-Phe