6TZJ

ADC-7 in complex with boronic acid transition state inhibitor ME_096

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	88.477, 80.616, 105.105
Unit cell angles	90.00, 113.46, 90.00

Refinement procedure

Resolution	44.260 - 1.800
R-factor	0.1959
Rwork	0.194
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u0t
RMSD bond length	0.008
RMSD bond angle	1.509
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.090	0.056	0.714
Rmeas	0.103	0.064	0.816
Rpim	0.049	0.031	0.392
Total number of observations	532308
Number of reflections	125707	12776	12526
<I/σ(I)>	8.9
Completeness [%]	100.0	99.8	100
Redundancy	4.2	4.2	4.2
CC(1/2)		0.995	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	ADC-7 (3mg/mL) in 25% w/v polyethylene glycol (PEG) 1500, 0.1 M succinate/ phosphate/ glycine