5D2N

Crystal structure of C25-NLV-HLA-A2 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-19
Detector	RAYONIX MX300HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	84.307, 124.874, 193.843
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.697 - 2.099
R-factor	0.2046
Rwork	0.204
R-free	0.25270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mi5 3gso
RMSD bond length	0.014
RMSD bond angle	1.264
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.099	5.700	2.100
Rmerge	0.106	0.038
Rmeas	0.111	0.041
Rpim	0.044	0.015	0.466
Total number of observations	837368
Number of reflections	119186
<I/σ(I)>	5.7
Completeness [%]	99.3	99.8	98.6
Redundancy	7	7.2	6.4
CC(1/2)		0.999	0.567

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	PEG3000, Imidazole, Calcium Acetate