3NDG

Crystal Structure of BlaC-E166A covalently bound with Methicillin

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	49.355, 67.908, 75.569
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.940 - 1.900
R-factor	0.155
Rwork	0.153
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dwz
RMSD bond length	0.013
RMSD bond angle	1.392
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.940	1.949
High resolution limit [Å]	1.900	1.900
Rmerge	0.103	0.315
Number of reflections	19843
<I/σ(I)>	5.2	2.3
Completeness [%]	96.0	95.36
Redundancy	7.2	6.4

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