8CUP

X-ray crystal structure of ADC-33 in complex with sulfonamidoboronic acid 6d

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	2020-11-13
Detector	RAYONIX MX-300
Wavelength(s)	.97872
Spacegroup name	P 21 21 21
Unit cell lengths	43.290, 83.820, 203.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.470 - 1.540
R-factor	0.1852
Rwork	0.183
R-free	0.21650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Apo ADC-33
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.470	43.470	1.580
High resolution limit [Å]	1.540	6.890	1.540
Rmerge	0.094	0.031	1.990
Rmeas	0.101	0.034	2.142
Rpim	0.038	0.013	0.789
Total number of observations	799219	8692	58996
Number of reflections	110715	1431	8075
<I/σ(I)>	11.8	35.5	1
Completeness [%]	100.0	99.7	100
Redundancy	7.2	6.1	7.3
CC(1/2)	0.999	0.999	0.371

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	25% w/v PEG 1500 0.1 M succinate/phosphate/glycine buffer pH 5.0