1LO3

Retro-Diels-Alderase Catalytic Antibody: Product Analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2000-01-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	40.384, 139.768, 84.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.300 - 2.300
R-factor	0.208
Rwork	0.208
R-free	0.25100 *
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.500	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.063	0.337
Total number of observations	393333 *
Number of reflections	39582
<I/σ(I)>	16.7	3
Completeness [%]	89.5	83.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.8 *	20 *	PEG3350, pH 3.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	16-20 (mg/ml)
2	1	drop	hapten	0.6 (mM)
3	1	drop	Tris-HCl	10 (mM)	pH7.8
4	1	reservoir	citric acid	0.05 (M)	pH3.0