3NC8

Crystal Structure of BlaC-E166A covalently bound with Mecillinam

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
Collection date	2009
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	49.809, 67.947, 75.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.500
R-factor	0.16
Rwork	0.159
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwz
RMSD bond length	0.011
RMSD bond angle	1.398
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.440	1.539
High resolution limit [Å]	1.500	1.500
Rmerge	0.142	0.757
Number of reflections	41689
<I/σ(I)>	22.2	3.2
Completeness [%]	100.0	100
Redundancy	7.8	7.7

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