6R4Y

Crystal structure of holo PPEP-1(E143A/Y178F) in complex with product peptide Ac-EVNP-CO2 (substrate peptide: Ac-EVNPAVP-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	2016-12-16
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	37.036, 42.800, 118.274
Unit cell angles	90.00, 92.78, 90.00

Refinement procedure

Resolution	40.240 - 1.452
R-factor	0.1457
Rwork	0.145
R-free	0.16520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0p
RMSD bond length	0.007
RMSD bond angle	0.896
Data reduction software	XDS (20160617)
Data scaling software	XDS (20160617)
Phasing software	PHENIX
Refinement software	PHENIX ((1.15rc1_3420: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.240	1.504
High resolution limit [Å]	1.452	1.452
Number of reflections	64508
<I/σ(I)>	16.62
Completeness [%]	98.2
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1.5 microl 12 mg per ml rPPEP-1 E143A Y178F with 6 mM substrate peptide (Ac-EVNPAVP-CONH2) in 20 mM Tris pH 7.5, 200 mM NaCl, 0.1 mM ZnCl2 was mixed with 1.5 microl precipitant solution containing: 100 mM Tris pH 8.5, 2.1 M ammonium phosphate dibasic. Reservoir volume: 200 microl