8FQQ

ADC-162 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)	0.99984
Spacegroup name	P 21 21 21
Unit cell lengths	43.166, 83.286, 209.167
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.380 - 1.480
R-factor	0.2125
Rwork	0.210
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u0x
RMSD bond length	0.002
RMSD bond angle	0.476
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]	77.380	1.600
High resolution limit [Å]	1.480	1.480
Rpim	0.034	0.444
Number of reflections	78568	3828
<I/σ(I)>	12
Completeness [%]	89.5
Redundancy	5
CC(1/2)	0.999	0.501

Crystallization Conditions

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