6R4X

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-11-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	37.237, 42.933, 121.227
Unit cell angles	90.00, 96.64, 90.00

Refinement procedure

Resolution	60.207 - 1.831
R-factor	0.1791
Rwork	0.177
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0p
RMSD bond length	0.004
RMSD bond angle	0.581
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((dev_3409: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.210	1.897
High resolution limit [Å]	1.831	1.831
Number of reflections	33603
<I/σ(I)>	9.59
Completeness [%]	99.3
Redundancy	3.3

Crystallization Conditions

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