1CF8

Convergence of catalytic antibody and terpene cyclase mechanisms: polyene cyclization directed by carbocation-pi interactions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	300
Detector technology	IMAGE PLATE
Collection date	1998-05-17
Detector	RIGAKU
Spacegroup name	C 1 2 1
Unit cell lengths	101.300, 70.300, 69.600
Unit cell angles	90.00, 114.20, 90.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.165 *
Rwork	0.165
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yef
RMSD bond length	0.011
RMSD bond angle	27.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.088	0.173
Number of reflections	11531
<I/σ(I)>	19.31	6.7
Completeness [%]	93.5	80.2
Redundancy	3.24	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7		DROP: 11.4 MG/ML FAB, 10MM CDCL2, 50 MM TRIS, PH 7.0, RESERVOIR: 30% PEG 6000, 100 MM HEPES PH 7.9, pH 7.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Fab	11.4 (mg/ml)
2	1	drop		10 (mM)
3	1	drop	complex	10 (mM)
4	1	drop	Tris	50 (mM)
5	1	reservoir	PEG6000	30 (%)
6	1	reservoir	HEPES	100 (mM)