1RU9

Crystal Structure (A) of u.v.-irradiated cationic cyclization antibody 4C6 Fab at pH 4.6 with a data set collected in-house.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-D
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-03-28
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	64.073, 64.073, 266.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.500
Rwork	0.192
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ncw
RMSD bond length	0.012
RMSD bond angle	1.600
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.091 *
Number of reflections	18691
<I/σ(I)>	12.3	2
Completeness [%]	92.0	90.9 *
Redundancy	3.6

Crystallization Conditions

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