1R2J

FkbI for Biosynthesis of Methoxymalonyl Extender Unit of Fk520 Polyketide Immunosuppresant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-05-24
Detector	ADSC QUANTUM 4
Spacegroup name	I 41
Unit cell lengths	116.550, 116.550, 126.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.810 - 2.100
R-factor	0.247
Rwork	0.247
R-free	0.26200 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	2.250 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.078	0.333
Total number of observations	904612 *
Number of reflections	49048
<I/σ(I)>	25	6
Completeness [%]	100.0	100
Redundancy	18.4 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7 *	293	20% PEG 4000, 100 mM HEPES 7.5 and 2 mM DTT, VAPOR DIFFUSION, SITTING DROP, pH 7.50

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	20 (%)
2	1	reservoir	HEPES	100 (mM)	pH7.5
3	1	reservoir	dithiothreitol	2 (mM)
4	1	drop	protein	4 (mg/ml)
5	1	drop	HEPES	10 (mM)	pH7.0
6	1	drop	dithiothreitol	2 (mM)