7JRH

X-ray crystal structure of a cyclic peptide containing medin(19-25) and medin(31-37)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-30
Detector	APEX II CCD
Wavelength(s)	1.54178
Spacegroup name	I 2 3
Unit cell lengths	42.486, 42.486, 42.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.040 - 1.320
R-factor	0.1808
Rwork	0.177
R-free	0.21030
Structure solution method	AB INITIO PHASING
RMSD bond length	0.009
RMSD bond angle	1.512
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	AutoSol
Refinement software	PHENIX (dev_3908)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.090	1.368
High resolution limit [Å]	1.320	1.321
Rmerge	0.046	0.315
Rmeas	0.046	0.342
Rpim	0.008	0.128
Number of reflections	51865	2021
<I/σ(I)>	30.81	3.32
Completeness [%]	99.7	97.83
Redundancy	16.6	6.4
CC(1/2)	1.000	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M NaOAc, 0.02M CaCl2, 30% MPD