1E5I

DELTA-R306 DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH IRON AND 2-OXOGLUTARATE.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-03-26
Detector	MAR scanner 345 mm plate
Spacegroup name	H 3
Unit cell lengths	105.787, 105.787, 71.222
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.990 - 2.100
R-factor	0.227
Rwork	0.227
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rxf
RMSD bond length	0.012
RMSD bond angle	1.300
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS (RIGID BODY REFINEMENT)
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.110
High resolution limit [Å]	2.100	2.000
Rmerge	0.108	0.423
Number of reflections	17034
<I/σ(I)>	3.98	6.29
Completeness [%]	99.9	100
Redundancy	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		100 MM HEPES-NAOH, PH 7.0, 0.5 MM PB(OAC)2(OH2)2, 5 MM 2-OXOGLUTARATE, GLYCEROL 5-10% (W/V), 1.4-1.65 M AMMONIUM SULPHATE