5OXP

PepTSt in occluded conformation with phosphate ion bound

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	2015-10-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	101.600, 110.100, 107.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.037 - 2.372
R-factor	0.1949
Rwork	0.194
R-free	0.20810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d2b
RMSD bond length	0.009
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]	49.040	2.457
High resolution limit [Å]	2.372	2.372
Rmerge	0.094
Number of reflections	24769	2386
<I/σ(I)>	14.09	1.17
Completeness [%]	99.6	97.27
Redundancy	6.5	6.4
CC(1/2)	0.999	0.477

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		292.15	0.1 M sodium phosphate pH 6.5, 0.25 M ammonium phosphate monobasic, 24% PEG 400