9D8C

OXA-58-NA-1-157 2.5 hour 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	2024-05-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	37.147, 66.106, 193.165
Unit cell angles	90.00, 91.19, 90.00

Refinement procedure

Resolution	38.990 - 2.150
R-factor	0.2197
Rwork	0.217
R-free	0.27730
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.045
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]	39.000	2.220
High resolution limit [Å]	2.150	2.150
Rmeas	0.194
Rpim	0.072	0.566
Number of reflections	50713	4397
<I/σ(I)>	6.7	1.5
Completeness [%]	99.1
Redundancy	7.1
CC(1/2)	0.995	0.619

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