6WHF

class C beta-lactamase from Escherichia coli in complex with cephalothin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-19
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	155.185, 46.298, 108.854
Unit cell angles	90.00, 116.58, 90.00

Refinement procedure

Resolution	48.670 - 1.400
R-factor	0.1638
Rwork	0.163
R-free	0.18070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wa7
RMSD bond length	0.006
RMSD bond angle	0.870
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.076	0.061	0.334
Rmeas	0.083	0.067	0.364
Rpim	0.033	0.027	0.141
Total number of observations	839925
Number of reflections	133142	6947	6510
<I/σ(I)>	11.7
Completeness [%]	97.5	97.8	96.5
Redundancy	6.3	6.2	6.3
CC(1/2)		0.992	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.1M HEPES, 10% 2-propanol, 20% PEG4000