1H8N

Three-dimensional structure of anti-ampicillin single chain Fv fragment from phage-displayed murine antibody libraries

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID2
Synchrotron site	ESRF
Beamline	ID2
Temperature [K]	100
Spacegroup name	P 41 21 2
Unit cell lengths	61.136, 61.136, 135.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.000 - 1.870
R-factor	0.233
Rwork	0.233
R-free	0.27600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	27.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	0.082 *	0.275 *
Total number of observations	303033 *
Number of reflections	20522
<I/σ(I)>		2
Completeness [%]	98.8	98.8 *
Redundancy	3	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.8 *	20 *	pH 4.50

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	2.85 (mg/ml)
2	1	reservoir	ammonium sulfate	1.9-2.0 (M)
3	1	reservoir	sodium acetate	100 (mM)	pH5.8
4	1	reservoir	1,2,3-heptanetriol	1.5 (%(v/v))