8CUM

X-ray crystal structure of OXA-24/40 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)	0.9787
Spacegroup name	P 41 21 2
Unit cell lengths	102.190, 102.190, 85.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.090 - 1.490
R-factor	0.1903
Rwork	0.189
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pae
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.260	55.260	1.530
High resolution limit [Å]	1.490	6.660	1.490
Rmerge	0.093	0.029	2.251
Rmeas	0.099	0.031	2.407
Rpim	0.035	0.011	0.846
Total number of observations	597202	6505	42306
Number of reflections	74330	962	5389
<I/σ(I)>	12.6	41	0.9
Completeness [%]	99.9	99.6	99.2
Redundancy	8	6.8	7.9
CC(1/2)	0.999	0.999	0.419

Crystallization Conditions

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