1UNB

Deacetoxycephalosporin C synthase complexed with 2-oxoglutarate and ampicillin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I711
Synchrotron site	MAX II
Beamline	I711
Temperature [K]	100
Detector technology	CCD
Collection date	2002-02-15
Detector	MARRESEARCH
Spacegroup name	H 3
Unit cell lengths	106.700, 106.700, 71.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.500 - 1.500
R-factor	0.191
Rwork	0.189
R-free	0.23700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rxf
RMSD bond length	0.026
RMSD bond angle	2.375
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.400	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.064	0.312 *
Total number of observations	299664 *
Number of reflections	45862 *
Completeness [%]	94.2 *	99.9 *
Redundancy	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.5		Valegard, K., (1998) Nature, 394, 805. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	ammonium sulfate	1.75 (M)
2	1	1	2-oxoglutarate	5 (mM)
3	1	1	HEPES	0.1 (M)