7SU1

Crystal structure of an acidic pH-selective Ipilimumab variant Ipi.106 in complex with CTLA-4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-28
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	I 41 2 2
Unit cell lengths	109.660, 109.660, 297.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.520 - 2.530
R-factor	0.2083
Rwork	0.206
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tru 4nm4 3osk
RMSD bond length	0.009
RMSD bond angle	1.112
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.652
High resolution limit [Å]	2.526	2.526
Rmerge	0.101
Rpim	0.029	0.547
Number of reflections	28083	1404
<I/σ(I)>	15.9	1.5
Completeness [%]	94.6
Redundancy	13.3
CC(1/2)	0.999	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M sodium citrate tribasic dehydrate, 22% PEG 3,350