1C1E

CRYSTAL STRUCTURE OF A DIELS-ALDERASE CATALYTIC ANTIBODY 1E9 IN COMPLEX WITH ITS HAPTEN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	97.15
Detector technology	IMAGE PLATE
Collection date	1997-07-14
Detector	MARRESEARCH
Spacegroup name	C 2 2 21
Unit cell lengths	44.730, 132.440, 167.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.25
Rwork	0.239
R-free	0.29400
RMSD bond length	0.012
RMSD bond angle	1.700
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (98.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.960	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.070	0.836
Total number of observations	126249 *
Number of reflections	39213
<I/σ(I)>	14.3	1.2
Completeness [%]	98.5	99.4
Redundancy	3.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	5.5	277.15	hapten and 1E9 Fab fragment were mixed in a 10:1 molar ratio *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	1E9 Fab	22 (mg/ml)
2	1	2	PEG10000	14 (%)
3	1	2	imidazolium malate	100 (mM)