5XJ3

Complex structure of ipilimumab-scFv and CTLA-4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97889
Spacegroup name	P 2 21 21
Unit cell lengths	91.959, 114.240, 150.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.170 - 3.200
R-factor	0.2243
Rwork	0.222
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f12 1i8l
RMSD bond length	0.004
RMSD bond angle	0.769
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.310
High resolution limit [Å]	3.200	3.200
Rmerge		1.688
Number of reflections	26870
<I/σ(I)>	9.6
Completeness [%]	99.9
Redundancy	7	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	9	291	100 mM BICINE, 10% PEG 20000, 2% 1,4-Dioxane, pH 9.0.