3N7W

Crystal Structure of BlaC-E166A covalently bound with Amoxicillin

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)	1.100
Spacegroup name	P 21 21 21
Unit cell lengths	49.855, 68.150, 75.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.157
Rwork	0.156
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwz
RMSD bond length	0.010
RMSD bond angle	1.273
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.610	1.744
High resolution limit [Å]	1.700	1.700
Rmerge	0.046	0.293
Number of reflections	26464
<I/σ(I)>	13.9	2.7
Completeness [%]	91.8	80.9
Redundancy	4.2	4.1

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