9BZZ

UIC-1 peptide bound with ethylbenzene

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	2022-09-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.688839
Spacegroup name	P 1 21 1
Unit cell lengths	13.986, 13.532, 28.790
Unit cell angles	90.00, 101.00, 90.00

Refinement procedure

Resolution	13.730 - 0.810
R-factor	0.0995
Rwork	0.099
R-free	0.10240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	3.081
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]	13.730	0.839
High resolution limit [Å]	0.810	0.810
Number of reflections	10819	1072
<I/σ(I)>	19.17
Completeness [%]	98.2
Redundancy	6.3
CC(1/2)	0.997	0.980

Crystallization Conditions

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