1RUA

Crystal structure (B) of u.v.-irradiated cationic cyclization antibody 4C6 fab at pH 4.6 with a data set collected at SSRL beamline 11-1.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-04-09
Detector	ADSC QUANTUM 315
Wavelength(s)	1.03317
Spacegroup name	P 41 21 2
Unit cell lengths	64.091, 64.091, 266.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.750
Rwork	0.194
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ncw
RMSD bond length	0.008
RMSD bond angle	2.100 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.062 *
Number of reflections	57518
<I/σ(I)>	31.7	2.9
Completeness [%]	99.8	99.9
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5 *	295	0.1M sodium acetate, 0.2 M ammonium acetate, 15% (w/v) PEG 4000, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	15 (%(w/v))
2	1	reservoir	ammonium acetate	0.2 (M)
3	1	reservoir	sodium acetate	0.1 (M)	pH4.6
4	1	drop	Fab	26 (mg/ml)
5	1	drop	sodium acetate	0.1 (M)	pH5.5