7ETN

Crystal structure of Pro-Phe-Leu-Ile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7
Spacegroup name	P 1 21 1
Unit cell lengths	5.264, 24.967, 20.736
Unit cell angles	90.00, 94.85, 90.00

Refinement procedure

Resolution	20.550 - 0.820
Rwork	0.069
R-free	0.08730
Structure solution method	AB INITIO PHASING
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXT
Refinement software	SHELX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.550	20.550	0.840
High resolution limit [Å]	0.820	3.670	0.820
Rmerge	0.081	0.066	0.346
Rmeas	0.101	0.084	0.428
Number of reflections	9768	116	702
<I/σ(I)>	12.02	22.75	4.47
Completeness [%]	95.5	99.1	91.2
Redundancy	2.795	2.836	2.771
CC(1/2)	0.990	0.983	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	100 mM MOPS, 5 mM EDTA-2Na