9HPU

Crystal structure of OXA-57

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-12
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976
Spacegroup name	C 2 2 21
Unit cell lengths	65.788, 110.346, 64.796
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.010 - 1.800
R-factor	0.1903
Rwork	0.189
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.832
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.590	1.840
High resolution limit [Å]	1.800	1.800
Number of reflections	22269	1309
<I/σ(I)>	8.9	0.8
Completeness [%]	100.0
Redundancy	11.4
CC(1/2)	0.998	0.380

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M Ammonium Acetate 0.1 M Bis-Tris: HCl, pH 6.5 25 % (w/v) PEG 3350