9D7D

OXA-58-NA-1-157 20 min complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-16
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	36.930, 66.584, 193.460
Unit cell angles	90.00, 91.32, 90.00

Refinement procedure

Resolution	39.120 - 2.050
R-factor	0.1862
Rwork	0.184
R-free	0.23280
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.013
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.120	2.110
High resolution limit [Å]	2.050	2.050
Rmeas	0.156
Rpim	0.058	0.594
Number of reflections	56857	4358
<I/σ(I)>	8.8	1.4
Completeness [%]	96.4
Redundancy	7.3
CC(1/2)	0.997	0.585

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M sodium acetate, 0.1 M Tris-HCl pH 8.5, 30% PEG4000