6XTG

Ab 1116NS19.9 bound to CA19-9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972
Spacegroup name	P 21 21 2
Unit cell lengths	89.169, 60.197, 84.436
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.585 - 1.550
R-factor	0.1747
Rwork	0.174
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u7w
Data reduction software	xia2
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.585	44.580	1.600
High resolution limit [Å]	1.550	6.000	1.550
Rmerge	0.053	0.029	1.437
Rmeas	0.059	0.033	1.580
Rpim	0.025	0.014	0.651
Total number of observations		6294	35650
Number of reflections	64876	1262	6196
<I/σ(I)>	13	38.8	1.1
Completeness [%]	97.6	98.4	96.3
Redundancy	5.5	5	5.8
CC(1/2)	0.999	0.999	0.568

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	n-Octyl-b-D-glucoside, Na citrate tri di pH 5.5, PEG 3,350