5OXK

PepTSt in complex with dipeptide 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	2016-12-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	C 2 2 21
Unit cell lengths	100.700, 110.200, 105.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.810 - 2.380
R-factor	0.2091
Rwork	0.208
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d2c
RMSD bond length	0.004
RMSD bond angle	0.833
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.810	2.465
High resolution limit [Å]	2.380	2.380
Rmerge	0.107
Number of reflections	23772	2330
<I/σ(I)>	18.75	2.56
Completeness [%]	99.7	99.91
Redundancy	13.2
CC(1/2)	0.999	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		292.15	0.1 M HEPES pH 7.0, 0.15-0.55 M ammonium phosphate monobasic, 16-23% PEG 400 100 mM Ala-Gln added to the mesophase