9IXO

Crystal structure of OXA-14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2022-10-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	48.323, 102.627, 126.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.890 - 1.860
R-factor	0.17837
Rwork	0.176
R-free	0.22052
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fof
RMSD bond length	0.007
RMSD bond angle	1.455
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]	33.890	1.930
High resolution limit [Å]	1.860	1.860
Rmerge	0.076	0.479
Rmeas	0.080
Rpim	0.025
Number of reflections	51961	4841
<I/σ(I)>	17.06
Completeness [%]	97.2
Redundancy	9.4
CC(1/2)	0.999

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