1Q9K

S25-2 Fab Unliganded 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-22
Detector	ADSC QUANTUM 4
Wavelength(s)	1.15
Spacegroup name	P 21 21 2
Unit cell lengths	96.800, 112.200, 41.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 1.960
Rwork	0.228
R-free	0.27500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q9o S45-18 Fab unliganded
RMSD bond length	0.010
RMSD bond angle	1.600
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS (1.1)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	2.030
High resolution limit [Å]	1.960	1.960
Rmerge	0.054 *	0.328 *
Total number of observations	203789 *
Number of reflections	31827 *	2827 *
Completeness [%]	96.1 *	87.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	293	zinc acetate, magnesium chloride, PEG 4000, PEG 8000, cacodylate, tris, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Fab	18 (mg/ml)
2	1	drop		40 (mM)
3	1	drop		30 (mM)
4	1	drop	PEG4000	8 (%(w/v))
5	1	drop	ethylene glycol	11 (%(w/v))
6	1	drop	Tris	20 (mM)	pH8
7	1	reservoir		200 (mM)
8	1	reservoir	PEG4000	25 (%(w/v))
9	1	reservoir	Tris	100 (mM)	pH8.5