6R5B

Crystal structure of PPEP-1(W103H/E143A/Y178F) in complex with substrate peptide Ac-EVNPPVP-CONH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-01-27
Detector	DECTRIS PILATUS 6M
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 - 2.060
R-factor	0.1914
Rwork	0.190
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0p
RMSD bond length	0.002
RMSD bond angle	0.551
Data reduction software	XDS (20180126)
Data scaling software	XDS (20180126)
Phasing software	PHENIX (20180126)
Refinement software	PHENIX ((dev_3395: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.847	2.134
High resolution limit [Å]	2.060	2.060
Number of reflections	24292
<I/σ(I)>	5.04
Completeness [%]	99.4
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1.5 microl 12 mg per ml rPPEP-1 W103H E143A Y178F with 6 mM substrate peptide in 20 mM Tris pH 7.5, 200 mM NaCl was mixed with 1.5 microl precipitant solution containing: 100 mM Tris pH 7.5, 2.1 M ammonium phosphate dibasic. Reservoir volume: 200 microl