7T0R

Crystal structure of the anti-CD4 adnectin 6940_B01 as a complex with the extracellular domains of CD4 and ibalizumab fAb

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	270
Detector technology	PIXEL
Collection date	2019-03-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 2 21 21
Unit cell lengths	83.510, 164.014, 167.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.530 - 3.650
R-factor	0.2304
Rwork	0.226
R-free	0.29230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o2d
RMSD bond length	0.004
RMSD bond angle	0.834
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (11.6.04)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	3.560
High resolution limit [Å]	3.500	9.500	3.500
Rmerge	0.196	0.037	0.792
Rmeas	0.220	0.042	0.893
Rpim	0.098	0.019	0.402
Number of reflections	27334	1518	1148
<I/σ(I)>	4.6
Completeness [%]	92.2	92.5	79.8
Redundancy	4.7	4.5	4.2
CC(1/2)	0.980	0.993	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.01 M Na3 Citrate, 15.5% PEG3350, 0.3 M (NH4)2H Citrate, 0.1 M AmSO4