7K5V

OXA-48 bound by Compound 3.1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999957
Spacegroup name	P 65 2 2
Unit cell lengths	122.922, 122.922, 161.143
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.610 - 2.800
R-factor	0.1946
Rwork	0.192
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hbr
RMSD bond length	0.003
RMSD bond angle	0.586
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.610	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.138	0.672
Number of reflections	18259	1751
<I/σ(I)>	24.4	5.17
Completeness [%]	99.7
Redundancy	16
CC(1/2)	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	0.1 M TRIS 8.5 pH, 25 %v/v PEG 550 MME