8FQU

ADC-219 in complex with boronic acid transition state inhibitor MB076

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	2021-07-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.03320
Spacegroup name	P 1 21 1
Unit cell lengths	45.517, 172.435, 49.470
Unit cell angles	90.00, 111.68, 90.00

Refinement procedure

Resolution	30.190 - 1.490
R-factor	0.1761
Rwork	0.174
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u0x
RMSD bond length	0.006
RMSD bond angle	0.885
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (v1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.220	1.650
High resolution limit [Å]	1.490	1.490
Rpim	0.061	0.478
Number of reflections	81281	4063
<I/σ(I)>	7.2	1.5
Completeness [%]	92.0
Redundancy	4
CC(1/2)	0.995	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	0.1 M SPG, 25% w/v PEG 1500