1E27

Nonstandard peptide binding of HLA-B*5101 complexed with HIV immunodominant epitope KM1(LPPVVAKEI)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Spacegroup name	P 21 21 21
Unit cell lengths	50.800, 82.300, 111.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.200
R-factor	0.199
Rwork	0.199
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HLA B53
RMSD bond length	0.005
RMSD bond angle	25.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.091	0.215
Total number of observations	153441 *
Number of reflections	23647 *
<I/σ(I)>	40.3	15.9
Completeness [%]	99.0	92.7
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	8 *	21 *	pH 6.50

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	Tris	20 (mM)
3	1	reservoir	PEG4000	20 (%)
4	1	reservoir	HEPES	0.1 (M)
5	1	reservoir	isopropanol	10 (%)