9D79

OXA-58-NA-1-157 1.5 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	37.081, 66.580, 193.165
Unit cell angles	90.00, 91.13, 90.00

Refinement procedure

Resolution	39.090 - 1.900
R-factor	0.2236
Rwork	0.221
R-free	0.26700
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.978
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]	39.100	1.940
High resolution limit [Å]	1.900	1.900
Rmeas	0.138
Rpim	0.051	0.551
Number of reflections	73634	4520
<I/σ(I)>	9.4	1.7
Completeness [%]	99.0
Redundancy	7
CC(1/2)	0.997	0.615

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