6R51

Crystal structure of apo PPEP-1(E143A/Y178F) in complex with fibrinogen-derived substrate peptide Ac-SLRPAPP-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	2015-10-11
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	71.189, 75.069, 140.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.489 - 1.940
R-factor	0.1554
Rwork	0.154
R-free	0.17870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0p
RMSD bond length	0.004
RMSD bond angle	0.838
Data reduction software	XDS (25-Oct-2015)
Data scaling software	XDS (25-Oct-2015)
Phasing software	PHENIX
Refinement software	PHENIX ((1.15_3448: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.489	2.010
High resolution limit [Å]	1.940	1.940
Number of reflections	56159	5517
<I/σ(I)>	15.9
Completeness [%]	99.0
Redundancy	4.4

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 was mixed with 2 microl precipitant solution containing: 100 mM Tris pH 8.5, 2.1 M ammonium phosphate dibasic. Reservoir volume: 200 microl