6XQR

OXA-48 bound by Compound 2.2

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	122.561, 122.561, 161.284
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.550 - 2.200
R-factor	0.1696
Rwork	0.168
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hbr
RMSD bond length	0.003
RMSD bond angle	0.571
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]	30.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.121	0.749
Rmeas	0.125	0.769
Rpim	0.028	0.172
Number of reflections	36903	1808
<I/σ(I)>	30.1	5.4
Completeness [%]	100.0	100
Redundancy	19	19.4
CC(1/2)		0.963

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