6R52

Crystal structure of PPEP-1(K101A)

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	2015-12-18
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.28
Spacegroup name	P 21 21 21
Unit cell lengths	42.920, 70.940, 115.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.826 - 2.022
R-factor	0.1787
Rwork	0.177
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0p
RMSD bond length	0.005
RMSD bond angle	0.765
Data reduction software	XDS (Jun 17, 2015)
Data scaling software	XDS (Jun 17, 2015)
Phasing software	PHENIX
Refinement software	PHENIX ((dev_3395: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.830	2.094
High resolution limit [Å]	2.022	2.022
Number of reflections	23791	2298
<I/σ(I)>	10.75
Completeness [%]	99.8
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	200 nl 12 mg per ml rPPEP-1 K101A in 20 mM Tris pH 7.5, 200 mM NaCl was mixed with 100 nl precipitant solution: 100 mM Tris pH 8.5, 2.25 M ammonium phosphate dibasic. Reservoir volume: 60 microl