8FQO

ADC-33 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	2019-07-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	42.857, 83.994, 200.949
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.440 - 1.830
R-factor	0.2064
Rwork	0.204
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u0x
RMSD bond length	0.003
RMSD bond angle	0.563
Data reduction software	autoPROC (v1.0.5)
Data scaling software	Aimless (v2.2.1)
Phasing software	PHASER
Refinement software	PHENIX (v1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.475	2.068
High resolution limit [Å]	1.810	1.830
Rmerge		1.163
Rpim	0.102
Number of reflections	41365	2069
<I/σ(I)>	5.9	1.7
Completeness [%]	92.4	53.1
Redundancy	5.9
CC(1/2)	0.990	0.479

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	ADC-33 (3.5 mg/mL) in 25% w/v polyethylene glycol (PEG) 1500, 0.1 M succinate/ phosphate/ glycine