3N8R

Crystal Structure of BlaC-E166A covalently bound with Carbenicillin

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	49.631, 67.856, 75.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.690 - 1.410
R-factor	0.149
Rwork	0.147
R-free	0.18200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwz
RMSD bond length	0.011
RMSD bond angle	1.393
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.690	1.446
High resolution limit [Å]	1.410	1.410
Rmerge	0.067	0.827
Number of reflections	49804
<I/σ(I)>	23.1	2
Completeness [%]	100.0	100
Redundancy	4.2	6.9

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