6K9T

Crystal structure of a class C beta-lactamase in complex with cefotaxime

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-28
Detector	ADSC QUANTUM 315
Wavelength(s)	1.28250
Spacegroup name	C 1 2 1
Unit cell lengths	133.219, 60.416, 56.039
Unit cell angles	90.00, 111.98, 90.00

Refinement procedure

Resolution	26.116 - 1.459
R-factor	0.1696
Rwork	0.169
R-free	0.18980
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.774
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.490
High resolution limit [Å]	1.460	3.960	1.460
Rmerge	0.084	0.052	0.519
Rmeas	0.092	0.057	0.568
Rpim	0.038	0.024	0.227
Total number of observations	382190
Number of reflections	65261	3581	3304
<I/σ(I)>	15.9
Completeness [%]	91.1	97	93.2
Redundancy	5.9	5.5	6.1
CC(1/2)		0.996	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		295	0.1M sodium cacodylate pH 5.5, 0.2M sodium chloride, 35% polyethylene glycol 400