1JGV

STRUCTURAL BASIS FOR DISFAVORED ELIMINATION REACTION IN CATALYTIC ANTIBODY 1D4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	120
Detector technology	CCD
Collection date	2000-02-13
Detector	ADSC QUANTUM 4
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	67.650, 48.170, 69.280
Unit cell angles	90.00, 106.20, 90.00

Refinement procedure

Resolution	20.000 - 1.850
R-factor	0.206
Rwork	0.206
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.056	0.487
Number of reflections	39285
<I/σ(I)>	14
Completeness [%]	98.5	98.8
Redundancy	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	5.5 *	296	PEG 4K, 10% isopropanol, 10% HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 23K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	16 (mg/ml)
2	1	1	sodium acetate	0.2 (M)	pH5.5
3	1	2	PEG4000	18-21 (%(w/v))
4	1	2	isopropanol	0.1 (M)
5	1	2	HEPES	0.1 (M)	pH7.5