8VT8

UIC-13-BIF-A4Dab NBD-Cl binding

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	2023-02-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.729260
Spacegroup name	P 1 21 1
Unit cell lengths	23.753, 18.836, 47.762
Unit cell angles	90.00, 98.88, 90.00

Refinement procedure

Resolution	22.440 - 1.530
R-factor	0.1853
Rwork	0.181
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.606
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]	22.440	1.585
High resolution limit [Å]	1.530	1.530
Number of reflections	6463	597
<I/σ(I)>	6.04
Completeness [%]	98.2
Redundancy	5.6
CC(1/2)	0.999	0.288

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING		298	Acetonitrile, water