6BXP

Crystal Structure of HLA-B*57:01 with a modified HIV peptide RKV-Kyn

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	50.446, 82.051, 110.434
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.230 - 1.450
R-factor	0.1708
Rwork	0.170
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g9d
RMSD bond length	0.010
RMSD bond angle	1.090
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]	27.960	27.960	1.480
High resolution limit [Å]	1.450	7.810	1.450
Rmerge	0.077	0.044	0.611
Total number of observations		1392	14923
Number of reflections	79286	387	4080
<I/σ(I)>	9	19.3	2
Completeness [%]	97.3	67	99
Redundancy	3.7	3.6	3.7
CC(1/2)	0.997	0.992	0.716

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