5OXL

PepTSt in complex with dipeptide Ala-Leu

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-08
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9660
Spacegroup name	C 2 2 21
Unit cell lengths	102.300, 110.600, 108.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.266 - 2.660
Rwork	0.224
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d2b
RMSD bond length	0.003
RMSD bond angle	0.755
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.270	2.750
High resolution limit [Å]	2.660	2.660
Rmerge	0.108
Number of reflections	19071	2881
<I/σ(I)>	9.58	1.97
Completeness [%]	98.2	96.4
Redundancy	3	2.9
CC(1/2)	0.994	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		292.15	0.1 M HEPES pH 7.0, 0.15 M ammonium phosphate monobasic, 18% (v/v) PEG 400, 5 mM Ala-Leu