6R56

Crystal structure of PPEP-1(K101E/E184K)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-04-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	42.870, 70.880, 115.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.848 - 1.770
R-factor	0.1621
Rwork	0.161
R-free	0.19130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0p
RMSD bond length	0.005
RMSD bond angle	0.663
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	XDS (Oct 15, 2015)
Phasing software	PHENIX
Refinement software	PHENIX ((dev_3395: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.850	1.833
High resolution limit [Å]	1.770	1.770
Number of reflections	34603
<I/σ(I)>	12.29
Completeness [%]	98.0
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	2 microl 12 mg per ml rPPEP-1 K101E E184K in 20 mM Tris pH 7.5, 200 mM NaCl was mixed with 1 microl precipitant solution containing: 100 mM Tris pH 8.5, 2.55 M ammonium phosphate dibasic. Reservior volume: 200 microl