3N8S

Crystal Structure of BlaC-E166A covalently bound with Cefamandole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	49.831, 67.869, 75.314
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.560 - 2.000
R-factor	0.163
Rwork	0.161
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.305
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.560	2.052
High resolution limit [Å]	2.000	2.000
Rmerge	0.136	0.372
Number of reflections	17730
<I/σ(I)>	4.9	1.8
Completeness [%]	99.3	99.54
Redundancy	5.5	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M HEPES, 2 M NH4H2PO4, pH 7.5, Vapor diffusion, Sitting drop, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M HEPES, 2 M NH4H2PO4, pH 7.5, Vapor diffusion, Sitting drop, temperature 298K