8FQW

ADC-30 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)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	41.435, 83.440, 179.809
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.950 - 1.590
R-factor	0.1904
Rwork	0.188
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u0x
RMSD bond length	0.005
RMSD bond angle	0.696
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (v1.19.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.905	1.779
High resolution limit [Å]	1.587	1.587
Rmerge	0.077	1.129
Rpim	0.032	0.454
Number of reflections	54143	2798
<I/σ(I)>	13.1	1.5
Completeness [%]	86.9	57.1
Redundancy	6.5	7
CC(1/2)	0.999	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	ADC-30 (3.5 mg/mL) in 25% w/v polyethylene glycol (PEG) 1500, 0.1 M succinate/ phosphate/ glycine