5OXQ

PepTSt in complex with HEPES (300 mM)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	102.210, 110.050, 109.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.310 - 2.195
R-factor	0.1909
Rwork	0.190
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d2d
RMSD bond length	0.010
RMSD bond angle	1.135
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]	46.310	2.274
High resolution limit [Å]	2.195	2.195
Rmerge	0.132
Number of reflections	31840	3090
<I/σ(I)>	14.9	0.95
Completeness [%]	99.7	97.38
Redundancy	13.1	12
CC(1/2)	1.000	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		292.15	0.3 M HEPES pH 7.0, 0.25 M ammonium phosphate monobasic, 21% PEG 400