43TE

Crystal structure of H2-Q9/VP2.139 peptide D8A mutant

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	PIXEL
Collection date	2014-07-23
Detector	STFC Large Pixel Detector
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	54.253, 56.534, 118.722
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.180 - 2.290
R-factor	0.2057
Rwork	0.203
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.932
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.940	2.370
High resolution limit [Å]	2.290	2.290
Rpim	0.025	0.295
Number of reflections	17074	1639
<I/σ(I)>	24.4	2.8
Completeness [%]	99.8	98.4
Redundancy	7.2	7.2
CC(1/2)	0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	0.2 M ammonium acetate, 0.1M HEPES pH 7.0, 20% (w/v) PEG 3350