3NDE

Crystal Structure of BlaC-E166A covalently bound with Cephalotin

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	49.821, 67.837, 75.323
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.440 - 1.700
R-factor	0.155
Rwork	0.153
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.449
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]	50.000	1.744
High resolution limit [Å]	1.700	1.700
Rmerge	0.071	0.397
Number of reflections	29216
<I/σ(I)>	32.7	5.6
Completeness [%]	100.0	100
Redundancy	7.8	7.8

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