8TQ6

Crystal structure of Fab.B1.23.2 in complex with MHC-I (HLA-B*44:05)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	273
Detector technology	PIXEL
Collection date	2022-11-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	89.500, 92.840, 229.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.210 - 3.200
R-factor	0.2527
Rwork	0.240
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7tue
RMSD bond length	0.003
RMSD bond angle	0.720
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.210	3.310
High resolution limit [Å]	3.200	3.200
Rmerge	0.329	1.350
Rpim	0.171	0.694
Number of reflections	31179	3011
<I/σ(I)>	5.6	1.5
Completeness [%]	95.7
Redundancy	4.6
CC(1/2)	0.938	0.435

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	291	16% PEG3350, 0.04 M sodium citrate, 0.06 M Bis-Tris, pH 8.8