7SU0

Crystal structure of an acidic pH-selective Ipilimumab variant Ipi.105 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	2020-02-26
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	96.730, 197.840, 146.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.360 - 2.410
R-factor	0.209
Rwork	0.206
R-free	0.26380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tru 4nm4 3osk
RMSD bond length	0.010
RMSD bond angle	1.343
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	2.557
High resolution limit [Å]	2.405	2.405
Rmerge	0.096	1.487
Rpim	0.040	0.610
Number of reflections	38346	1918
<I/σ(I)>	14.4	1.6
Completeness [%]	90.6	96.1
Redundancy	6.7
CC(1/2)	0.999	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M ammonium citrate dibasic, 20% w/v PEG 1,000, pH 5.2