6BXQ

Crystal Structure of HLA-B*57:01 with an HIV peptide RKV

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	2014-12-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	P 21 21 21
Unit cell lengths	50.977, 82.344, 110.744
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.130 - 1.580
R-factor	0.178
Rwork	0.177
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g9d
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.310	46.310	1.610
High resolution limit [Å]	1.580	8.670	1.580
Rmerge	0.085	0.057	0.811
Number of reflections	64149	411	2928
<I/σ(I)>	13.9
Completeness [%]	99.6	89.7	93.7
Redundancy	7.2	5.2	6.6
CC(1/2)	0.998	0.991	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	18%PEG4000, 0.2M NH4 Ac, 0.1M NaCitrate