7U61

Crystal Structure of Anti-Nicotine Antibody NIC311 Fab Complexed with Nicotine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-09-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	114.762, 71.326, 57.344
Unit cell angles	90.00, 107.66, 90.00

Refinement procedure

Resolution	54.680 - 2.100
R-factor	0.2328
Rwork	0.230
R-free	0.26360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yk1
Data reduction software	HKL-2000
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.740	59.740	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.051	0.014	0.424
Rmeas	0.063	0.018	0.547
Rpim	0.036	0.010	0.341
Total number of observations	77729	893	3627
Number of reflections	27444	336	1832
<I/σ(I)>	23.5	94.1	1.2
Completeness [%]	99.0	99.7	90.6
Redundancy	2.8	2.7	2
CC(1/2)	0.999	0.999	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	MES pH 5.5, 60mM PEG 4000, 15% Ammonium Sulfate, 90mM