1I1Y

CRYSTAL STRUCTURE OF HUMAN CLASS I MHC (HLA-A2.1) COMPLEXED WITH BETA 2-MICROGLOBULIN AND HIV-RT VARIANT PEPTIDE I1Y

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	1997-05-01
Detector	ADSC
Spacegroup name	P 1
Unit cell lengths	50.613, 63.591, 75.326
Unit cell angles	81.93, 75.94, 78.00

Refinement procedure

Resolution	15.000 - 2.200
R-factor	0.244
Rwork	0.233
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hhh
RMSD bond length	0.010
RMSD bond angle	2.489 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE (IN CCP4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.073	0.231
Total number of observations	222078 *
Number of reflections	45024
<I/σ(I)>	9.7	23.1
Completeness [%]	97.9	96.4
Redundancy	4.9	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5		drop consists of 1:1 mixture of well and protein solutions *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protease	10 (mg/ml)
2	1	drop	MES	25 (mM)
3	1	reservoir	PEG8000	18 (%)
4	1	reservoir	MES	25 (mM)