6NEX

Fab fragment of anti-cocaine antibody h2E2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-27
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	110.787, 128.435, 91.196
Unit cell angles	90.00, 125.26, 90.00

Refinement procedure

Resolution	27.770 - 2.150
R-factor	0.2163
Rwork	0.214
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	h2E2 Fab-benzoylecgonine complex
RMSD bond length	0.003
RMSD bond angle	0.600
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.054	0.869
Rmeas	0.062	1.009
Rpim	0.030	0.506
Number of reflections	54989	2694
<I/σ(I)>	32.71	2.3
Completeness [%]	97.9	96.2
Redundancy	4.1	3.7
CC(1/2)	0.998	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	289	Wizard II:36 diluted by water (8% PEG3000, 80 mM phosphate-citrate pH 4.2, 160 mM NaCl)