7RPG

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

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	2012-07-28
Detector	RAYONIX MX-225
Wavelength(s)	0.9787
Spacegroup name	P 41 21 2
Unit cell lengths	102.447, 102.447, 86.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.760 - 1.620
R-factor	0.1795
Rwork	0.178
R-free	0.19940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pae
RMSD bond length	0.016
RMSD bond angle	2.005
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.620	3.490	1.620
Rmerge	0.097	0.050	0.760
Total number of observations	448794
Number of reflections	58160	5808	5634
<I/σ(I)>	8.4
Completeness [%]	98.6	92.6	97.2
Redundancy	7.7	7.3	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES, 2% v/v PEG 4000, 2.0 M ammonium sulfate