8CUO

X-ray crystal structure of OXA-24/40 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 41 21 2
Unit cell lengths	102.180, 102.180, 86.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.980 - 1.470
R-factor	0.1825
Rwork	0.181
R-free	0.20310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pae
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]	43.980	43.980	1.510
High resolution limit [Å]	1.470	6.570	1.470
Rmerge	0.102	0.031	2.449
Rmeas	0.110	0.034	2.656
Rpim	0.039	0.012	1.004
Total number of observations	612000	6851	38489
Number of reflections	78080	1012	5710
<I/σ(I)>	11.6	35.5	0.8
Completeness [%]	100.0	99.2	100
Redundancy	7.8	6.8	6.7
CC(1/2)	0.999	0.999	0.364

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M HEPES sodium pH 7.5 2% v/v PEG 400 2.0 Ammonium Sulfate