1DS0

CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE

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	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	66.980, 67.330, 68.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.630
Rwork	0.180
R-free	0.22800
RMSD bond length	0.015
RMSD bond angle	2.000
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.690
High resolution limit [Å]	1.630	1.630
Rmerge	0.048 *	0.091
Total number of observations	106073 *
Number of reflections	35608 *
<I/σ(I)>	27.4
Completeness [%]	91.4 *	74.6
Redundancy	3.28	2.61

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)