3SKO

Crystal structure of the HLA-B8-A66-FLR, mutant A66 of the HLA B8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	P 21 21 21
Unit cell lengths	50.900, 81.850, 110.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.708 - 1.600
R-factor	0.2018
Rwork	0.200
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m05
RMSD bond length	0.007
RMSD bond angle	1.038
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.700
High resolution limit [Å]	1.600	10.000	1.600
Rmerge	0.065	0.043	0.463
Number of reflections	61305	223	10124
<I/σ(I)>	14.14	25.67	3.94
Completeness [%]	99.2	72.6	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	0.2M ammonium acetate, 20% PEG 4000, 0.1M tri-Na citrate, pH 5.6, vapor diffusion, hanging drop, temperature 277K