9C6X

Crystal Structure of a single chain trimer composed of HLA-B*39:01 Y84C variant, beta-2microglobulin, and NRVMLPKAA peptide from NLRP2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 2 2 21
Unit cell lengths	75.939, 84.123, 150.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.830 - 1.700
R-factor	0.2036
Rwork	0.202
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.815
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5156))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.830	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.076	0.550
Rmeas	0.081	0.590
Rpim	0.030	0.212
Total number of observations	390887	21518
Number of reflections	53287	2822
<I/σ(I)>	14.2	3.3
Completeness [%]	99.9
Redundancy	7.3	7.6
CC(1/2)	0.998	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	25% PEG 3350 and 0.1 M Tris