1HJF

Alteration of the co-substrate selectivity of deacetoxycephalosporin C synthase: The role of arginine-258

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	1999-07-10
Detector	ADSC QUANTUM 4
Spacegroup name	H 3
Unit cell lengths	106.933, 106.933, 70.819
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.380 - 1.600
R-factor	0.241
Rwork	0.241
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rxg
RMSD bond length	0.013
RMSD bond angle	22.600 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.070	0.728
Total number of observations	122299 *
Number of reflections	32966
<I/σ(I)>	7.5	1
Completeness [%]	95.7	97.5 *
Redundancy	3.3	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	14 *	HANGING DROP AT 20 DEGREES C. 100 MM HEPES-NAOH, PH 7.0, 6% (W/V) GLYCEROL, 5 MM 2-OXO-4-METHYLPENTANOATE, 1.5-1.7 M AMMONIUM SULPHATE CRYSTALS SOAKED IN 5 MM IRON(II) SULPHATE IN MOTHER LIQUOR UNDER ANAEROBIC CONDITIONS BEFORE DATA COLLECTION.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	NaOH/HEPES	100 (mM)
2	1	reservoir	ammonium sulfate	1.5-1.7 (M)
3	1	reservoir	glycerol	3-6 (%(w/v))
4	1	reservoir	2-oxo-glutarate	5 (mM)
5	1	reservoir	2-oxo-4-methylpentanoate	5 (mM)