7KHZ

Crystal structure of OXA-163 K73A in complex with imipenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9774
Spacegroup name	C 2 2 21
Unit cell lengths	44.420, 88.310, 125.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.160 - 2.040
R-factor	0.1884
Rwork	0.186
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s2l
RMSD bond length	0.003
RMSD bond angle	0.645
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.19rc3_4028)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.160	2.110
High resolution limit [Å]	2.040	2.040
Rmerge	0.050	0.260
Number of reflections	29653	3027
<I/σ(I)>	11.63	3.13
Completeness [%]	98.0
Redundancy	2
CC(1/2)	0.997	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	220 mM sodium formate, 3% v/v 2-Methyl-2,4-pentanediol, and 24% PEG 3350