6GHJ

PepTSt in complex with tripeptide Phe-Ala-Gln

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9143
Spacegroup name	C 2 2 21
Unit cell lengths	101.550, 108.220, 111.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.690 - 2.260
R-factor	0.1921
Rwork	0.191
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oxo
RMSD bond length	0.007
RMSD bond angle	0.850
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180126)
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.690	2.341
High resolution limit [Å]	2.260	2.260
Rmerge	0.083	0.800
Number of reflections	29604
<I/σ(I)>	19.44	3.19
Completeness [%]	99.7	99.79
Redundancy	10.3	10.4
CC(1/2)	0.999	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		292.15	0.1-0.3 M HEPES buffer pH 7.5, 250 mM ammonium phosphate monobasic (NH4H2PO4), PEG400 (15-25%)