7RPC

X-ray crystal structure of OXA-24/40 K84D in complex with ertapenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-15
Detector	RAYONIX MX-225
Wavelength(s)	0.9787
Spacegroup name	P 41 21 2
Unit cell lengths	102.828, 102.828, 87.433
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.030 - 2.580
R-factor	0.2188
Rwork	0.215
R-free	0.28660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pae
RMSD bond length	0.007
RMSD bond angle	1.946
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.670
High resolution limit [Å]	2.580	5.560	2.580
Rmerge	0.120	0.033	0.648
Rmeas	0.129	0.035	0.693
Rpim	0.047	0.013	0.243
Total number of observations	114663
Number of reflections	14713	1677	1484
<I/σ(I)>	6.2
Completeness [%]	96.1	99.7	100
Redundancy	7.8	7.2	8.1
CC(1/2)		1.000	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M TRIS HCL, 2.0 M ammonium sulfate