3MRC

Crystal Structure of MHC class I HLA-A2 molecule complexed with HCMV pp65-495-503 nonapeptide V6C variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-29
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93300
Spacegroup name	P 1 21 1
Unit cell lengths	51.289, 79.614, 55.080
Unit cell angles	90.00, 111.83, 90.00

Refinement procedure

Resolution	15.000 - 1.800
R-factor	0.179
Rwork	0.178
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gso
RMSD bond length	0.011
RMSD bond angle	1.250
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0044)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000		1.900
High resolution limit [Å]	1.800	10.000	1.800
Rmerge	0.066	0.034	0.386
Number of reflections	38039	202	5698
<I/σ(I)>	14.39	34.9	3.5
Completeness [%]	99.6	85.2	99.7
Redundancy	3.72

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	12% PEG 6000, 0.1M NaCitrate, 0.15M NaCl, 3.45mg/ml protein conc., pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K