9IXQ

Crystal structure of OXA-17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97942
Spacegroup name	P 21 21 21
Unit cell lengths	48.560, 102.812, 126.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.640 - 1.980
R-factor	0.20324
Rwork	0.201
R-free	0.25739
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fof
RMSD bond length	0.007
RMSD bond angle	1.416
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.640	2.050
High resolution limit [Å]	1.980	1.980
Rmerge	0.157
Rmeas	0.174
Rpim	0.073	0.275
Number of reflections	44778	4318
<I/σ(I)>	13.99
Completeness [%]	99.3
Redundancy	6
CC(1/2)	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	20% PEG 3350, 0.2 M Sodium formate, 0.1 M Tris-HCl pH 7.0