1DS1

CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE(II) AND 2-OXOGLUTARATE

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
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	67.080, 67.940, 68.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.080
Rwork	0.135
R-free	0.16600
RMSD bond length	0.016
RMSD bond angle	2.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.100
High resolution limit [Å]	1.080	1.080
Rmerge	0.108	0.699
Total number of observations	802154 *
Number of reflections	126607
<I/σ(I)>	16.6
Completeness [%]	92.8	57.2
Redundancy	6.34	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		21 *	macroseeding *
1	VAPOR DIFFUSION, HANGING DROP		21 *	macroseeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris-HCl	100 (mM)
2	1	reservoir	ammonium sulfate	2 (M)