9BZU

UIC-1 peptide with toluene bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.61986
Spacegroup name	P 1 21 1
Unit cell lengths	13.966, 13.451, 28.645
Unit cell angles	90.00, 101.48, 90.00

Refinement procedure

Resolution	14.040 - 0.920
R-factor	0.1176
Rwork	0.116
R-free	0.12940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.854
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.040	0.953
High resolution limit [Å]	0.920	0.920
Number of reflections	7211	4164
<I/σ(I)>	14.88
Completeness [%]	96.7
Redundancy	6.2
CC(1/2)	0.998	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING		298	water and acetonitrile