6R4Z

Crystal structure of holo PPEP-1(E143A/Y178F) in complex with product peptide Ac-EVNP-CO2 (substrate peptide: Ac-EVNPPVP-CONH2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-06-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.73
Spacegroup name	P 1 21 1
Unit cell lengths	37.039, 42.806, 119.048
Unit cell angles	90.00, 92.41, 90.00

Refinement procedure

Resolution	34.922 - 1.052
R-factor	0.133
Rwork	0.133
R-free	0.15130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0p
RMSD bond length	0.009
RMSD bond angle	1.006
Data reduction software	XDS (20160617)
Data scaling software	XDS (20160617)
Phasing software	PHASER
Refinement software	PHENIX ((1.15rc3_3435: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.922	1.090
High resolution limit [Å]	1.052	1.052
Number of reflections	170479	16593
<I/σ(I)>	22.22
Completeness [%]	98.7
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1 microl 12 mg per ml rPPEP-1 E143A Y178F with 6 mM substrate peptide (Ac-EVNPPVP-CONH2) in 20 mM Tris pH 7.5, 200 mM NaCl, 0.1 mM ZnCl2 was mixed with 2 microL precipitant solution containing: 100 mM Tris pH 8.5, 2.55 M ammonium phosphate dibasic. Reservoir volume: 200 microl