7ETP

Crystal structure of Pro-Phe-Leu-Phe

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	2020-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	9.631, 23.575, 42.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.460 - 1.095
R-factor	0.1582
Rwork	0.158
R-free	0.17160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.224
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.920	42.920	1.160
High resolution limit [Å]	1.095	3.250	1.090
Rmerge	0.102	0.049	1.142
Rmeas	0.112	0.054	1.258
Total number of observations	26003
Number of reflections	4389	201	670
<I/σ(I)>	9.53	29.7	1.33
Completeness [%]	99.6	100	98.4
Redundancy	5.925	5.313	5.739
CC(1/2)	0.997	0.997	0.797

Crystallization Conditions

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