7TE8

CA14-CBD-DB21 ternary complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-08-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	62.672, 69.153, 109.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.149 - 1.998
R-factor	0.1819
Rwork	0.180
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Predicted model of each nanobody by PHYRE2
RMSD bond length	0.009
RMSD bond angle	1.059
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (v1.14)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.150	2.070
High resolution limit [Å]	1.998	1.998
Number of reflections	32845	3172
<I/σ(I)>	57.4
Completeness [%]	99.8
Redundancy	7.1
CC(1/2)	0.996	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M Ammonium citrate tribasic, pH 7.0, 0.1 M imidazole, pH 7.0 and 20% polyethylene glycol monomethyl ether 2,000