1A3L

CATALYSIS OF A DISFAVORED REACTION: AN ANTIBODY EXO DIELS-ALDERASE-TSA-INHIBITOR COMPLEX AT 1.95 A RESOLUTION

Experimental procedure

Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	97
Detector technology	IMAGE PLATE
Collection date	1996-12
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	182.900, 40.500, 67.700
Unit cell angles	90.00, 109.00, 90.00

Refinement procedure

Resolution	10.000 - 1.950
R-factor	0.184
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bbj
RMSD bond length	0.005
RMSD bond angle	0.021
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXL-96
Refinement software	SHELXL-96

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.039 *	0.127 *
Total number of observations	188444 *
Number of reflections	32813
<I/σ(I)>	30.5	10
Completeness [%]	95.0	84
Redundancy	5.7	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6.5		pH 6.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	mPEG2000	14 (%)
2	1	reservoir	cacodylate	0.1 (M)