2VAT

Crystal structure of deacetylcephalosporin C acetyltransferase in complex with coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-04-22
Detector	ADSC CCD
Spacegroup name	P 1 21 1
Unit cell lengths	121.959, 109.278, 197.001
Unit cell angles	90.00, 90.23, 90.00

Refinement procedure

Resolution	122.170 - 2.200
R-factor	0.201
Rwork	0.200
R-free	0.23000
Structure solution method	SAD
Starting model (for MR)	NONE
RMSD bond length	0.019
RMSD bond angle	1.435
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.970	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.090	0.250
Number of reflections	258318
<I/σ(I)>	10.6	3.7
Completeness [%]	98.6	95.8
Redundancy	3.1	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				18-19% PEG 4000, 0.1M IMIDAZOLE, 0.5M NACL, 0.2M SODIUM ACETATE
1				18-19% PEG 4000, 0.1M IMIDAZOLE, 0.5M NACL, 0.2M SODIUM ACETATE