8FQM

ADC-7 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	2018-06-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	88.406, 81.082, 105.442
Unit cell angles	90.00, 113.66, 90.00

Refinement procedure

Resolution	56.870 - 1.530
R-factor	0.1793
Rwork	0.177
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u0x
RMSD bond length	0.010
RMSD bond angle	1.047
Data reduction software	autoPROC (v1.0.5)
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.972	1.661
High resolution limit [Å]	1.530	1.530
Rmerge	0.050	0.497
Rpim	0.032	0.369
Number of reflections	152966	7647
<I/σ(I)>	11.9	1.6
Completeness [%]	91.1
Redundancy	3.4
CC(1/2)	0.999	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	ADC-7 (3.5 mg/mL) in 25% w/v polyethylene glycol (PEG) 1500, 0.1 M succinate/ phosphate/ glycine