6R5C

Crystal structure of PPEP-1(W103F/E143A/Y178F) in complex with substrate peptide Ac-EVNPPVP-CONH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-03-16
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	37.358, 43.008, 123.214
Unit cell angles	90.00, 95.99, 90.00

Refinement procedure

Resolution	40.847 - 1.881
R-factor	0.1786
Rwork	0.177
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0p
RMSD bond length	0.004
RMSD bond angle	0.711
Data reduction software	XDS (20160617)
Data scaling software	XDS (20160617)
Phasing software	PHENIX
Refinement software	PHENIX ((1.15rc2_3428: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.847	1.948
High resolution limit [Å]	1.881	1.881
Number of reflections	31688
<I/σ(I)>	11.52
Completeness [%]	99.0
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	2 microl 12 mg per ml rPPEP-1 W103F E143A Y178F with 6 mM substrate peptide in 20 mM Tris pH 7.5, 200 mM NaCl was mixed with 1 microl precipitant solution containg: 100 mM Tris pH 7.5, 2.25 M ammonium phosphate dibasic. Resevoir volume: 200 microl