1RUQ

Crystal Structure (H) of u.v.-irradiated Diels-Alder antibody 13G5 Fab at pH 8.0 with a data set collected in house.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	MACSCIENCE M06X
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-01-04
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	179.929, 40.451, 67.970
Unit cell angles	90.00, 109.97, 90.00

Refinement procedure

Resolution	50.000 - 1.860
Rwork	0.219
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a3l
RMSD bond length	0.006
RMSD bond angle	27.300 *
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	1.930
High resolution limit [Å]	1.860	1.860
Rmerge	0.064 *
Number of reflections	36527
<I/σ(I)>	24.2	1.4
Completeness [%]	93.7	60
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4 *	295	0.1 M imidazole, pH 8.0, 0.2 M zinc acetate, 5-7% (v/v) isopropanol, 20% (w/v) PEG 3000, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Fab	15 (mg/ml)	pH7.4
2	1	reservoir	PEG3000	20 (%(w/v))
3	1	reservoir	zinc acetate	0.2 (M)
4	1	reservoir	isopropyl alcohol	5-7 (%(v/v))
5	1	reservoir	imidazole	0.1 (M)	pH8.0