2YKL

Structure of human anti-nicotine Fab fragment in complex with nicotine-11-yl-methyl-(4-ethylamino-4-oxo)-butanoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-06
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	C 1 2 1
Unit cell lengths	74.240, 78.840, 73.690
Unit cell angles	90.00, 116.10, 90.00

Refinement procedure

Resolution	30.000 - 2.100
R-factor	0.21658
Rwork	0.214
R-free	0.27404
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yk1
RMSD bond length	0.010
RMSD bond angle	1.212
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.060	0.280
Number of reflections	22342
<I/σ(I)>	7.8	2
Completeness [%]	100.0	100
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5		SITTING DROP, 0.1 M SODIUM CACODYLATE PH 6.5, 0.2 M MGCL2, 31% PEG MME 2000, 10 MG/ML PROTEIN, 20MM NICOTINE-11-YL-METHYL-(4-ETHYLAMINO-4-OXO)-BUTANOATE.