6O53

Structure of HLA-A2:01 with peptide MM96

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-04
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	56.247, 79.638, 57.227
Unit cell angles	90.00, 116.12, 90.00

Refinement procedure

Resolution	31.490 - 1.400
R-factor	0.1897
Rwork	0.189
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5enw
RMSD bond length	0.005
RMSD bond angle	1.241
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.055	0.053	0.417
Rmeas	0.068	0.067	0.530
Rpim	0.039	0.039	0.323
Number of reflections	85391	4267	4213
<I/σ(I)>	12
Completeness [%]	96.5	94.3	95.5
Redundancy	2.8	2.8	2.3
CC(1/2)		0.990	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295.15	30% PEG 4000, 0.1M TRIS-HCL PH 8.5, 0.2M LITHIUM SULFATE