5OXN

PepTSt in complex with dipeptide Phe-Ala

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	2017-05-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	100.800, 107.900, 109.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.805 - 2.196
R-factor	0.195
Rwork	0.194
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d2b
RMSD bond length	0.005
RMSD bond angle	0.804
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]	45.810	2.275
High resolution limit [Å]	2.196	2.196
Rmerge	0.147
Number of reflections	30840	2956
<I/σ(I)>	14.61	2.13
Completeness [%]	99.5	97.69
Redundancy	18.4	13.9
CC(1/2)	0.997	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.76	292.15	0.1 M HEPES pH 7.5, 250 mM ammonium phosphate monobasic, 20% PEG 400, 100 mM Phe-Ala