8CUQ

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

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	43.320, 83.940, 204.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.120 - 1.550
R-factor	0.187
Rwork	0.186
R-free	0.21330
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]	52.910	52.910	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.084	0.033	1.917
Rmeas	0.092	0.036	2.078
Rpim	0.035	0.015	0.797
Total number of observations	736079	7902	53351
Number of reflections	109336	1412	7934
<I/σ(I)>	11.6	32.3	1
Completeness [%]	100.0	99.7	100
Redundancy	6.7	5.6	6.7
CC(1/2)	0.999	0.998	0.385

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