3HI5

Crystal structure of Fab fragment of AL-57

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-02-14
Detector	ADSC QUANTUM 315
Spacegroup name	P 61 2 2
Unit cell lengths	84.740, 84.740, 317.170
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.236
Rwork	0.234
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.152
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.4.0066)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.075	0.036	0.361
Number of reflections	22508
<I/σ(I)>	29.091
Completeness [%]	92.4	99.7	60.2
Redundancy	12.6	12.8	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	298	0.1M cacodylate, 0.2M Zn(Ac)2, 18% PEG8000, pH 6.4, vapor diffusion, hanging drop, temperature 298K