5HHP

Crystal Structure of HLA-A*0201 in complex with M1-G4E

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	2015-07-18
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	53.500, 80.428, 57.229
Unit cell angles	90.00, 113.81, 90.00

Refinement procedure

Resolution	46.267 - 1.900
R-factor	0.172
Rwork	0.170
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gso
RMSD bond length	0.007
RMSD bond angle	1.043
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.950	48.950	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.182	0.061	1.238
Rmeas	0.196
Rpim	0.071	0.025	0.024
Total number of observations	265021	8658	38181
Number of reflections	35010
<I/σ(I)>	9.4	22.8	2.6
Completeness [%]	100.0	99.8	100
Redundancy	7.6	7.5	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	18-22% PEG 3350, Na citrate pH 6.5, 0.1M MgCl2