1HJG

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	1999-05-11
Detector	ADSC QUANTUM 4
Spacegroup name	H 3
Unit cell lengths	107.100, 107.100, 70.858
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.400 - 1.500
R-factor	0.225
Rwork	0.225
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rxg
RMSD bond length	0.023
RMSD bond angle	22.900 *
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	1.510
High resolution limit [Å]	1.500	1.500
Rmerge	0.057	0.542
Total number of observations	175826 *
Number of reflections	38283
<I/σ(I)>	6.86	1.4
Completeness [%]	88.8	90.9
Redundancy	2.9	2.4

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, 3% (W/V) GLYCEROL, 5 MM 2-OXO-3-METHYLBUTANOATE, 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-3-methylpentanoate	5 (mM)