3NCK

Crystal Structure of BlaC-E166A covalently bound with Nafcillin

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	48.671, 67.822, 76.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.800
R-factor	0.188
Rwork	0.185
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwz
RMSD bond length	0.012
RMSD bond angle	1.391
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]	50.790	2.874
High resolution limit [Å]	2.800	2.800
Rmerge	0.152	0.606
Number of reflections	6626
<I/σ(I)>	12.1	1.9
Completeness [%]	99.8	93.89
Redundancy	5.9	5.9

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