6R50

Crystal structure of holo PPEP-1(E143A/Y178F) in complex with substrate peptide Ac-EVNAPVP-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	2016-10-22
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	37.540, 42.927, 123.450
Unit cell angles	90.00, 95.98, 90.00

Refinement procedure

Resolution	40.926 - 1.807
R-factor	0.1468
Rwork	0.145
R-free	0.17570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0p
RMSD bond length	0.009
RMSD bond angle	0.853
Data reduction software	XDS (20160617)
Data scaling software	XDS (20160617)
Phasing software	PHENIX
Refinement software	PHENIX ((dev_3395: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.930	1.870
High resolution limit [Å]	1.807	1.810
Number of reflections	35979
<I/σ(I)>	13.5
Completeness [%]	99.0
Redundancy	3.4

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 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 7.5, 2.25 M ammonium phosphate dibasic. Reservoir volume: 200 microl