1UWE

MOLECULAR MECHANISM OF ENANTIOSELECTIVE PROTON TRANSFER TO CARBON IN CATALYTIC ANTIBODY 14D9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	110
Detector technology	CCD
Collection date	2001-01-15
Spacegroup name	C 1 2 1
Unit cell lengths	110.100, 142.790, 125.460
Unit cell angles	90.00, 104.85, 90.00

Refinement procedure

Resolution	20.000 - 2.670
R-factor	0.219
Rwork	0.218
R-free	0.27000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d5i
RMSD bond length	0.006 *
RMSD bond angle	1.005
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.830
High resolution limit [Å]	2.670	2.670
Rmerge	0.035	0.172
Total number of observations	157522 *
Number of reflections	49857 *
<I/σ(I)>	22.4	5.4
Completeness [%]	93.8	77.6
Redundancy	3.15	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	3 *	20 *	PEG3350, CITRIC ACID, PH 3.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG3350	8 (%)
2	1	reservoir	citric acid	50 (mM)	pH3.0
3	1	drop	Fab	20 (mg/ml)
4	1	drop		5 (mM)