1DRY

CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE(II), 2-OXOGLUTARATE AND N-ALPHA-L-ACETYL ARGININE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.5
Synchrotron site	SRS
Beamline	PX9.5
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	64.810, 69.170, 70.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.400
Rwork	0.174
R-free	0.20500
RMSD bond length	0.016
RMSD bond angle	1.900
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.049	0.387
Total number of observations	181330 *
Number of reflections	59325
<I/σ(I)>	13.6
Completeness [%]	93.9	60.7
Redundancy	3.06	1.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
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)