3B6S

Crystal Structure of hla-b*2705 Complexed with the Citrullinated Vasoactive Intestinal Peptide Type 1 Receptor (vipr) Peptide (residues 400-408)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-03
Detector	ADSC QUANTUM 315
Wavelength(s)	0.982
Spacegroup name	P 21 21 21
Unit cell lengths	50.661, 82.797, 110.286
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.420 - 1.800
R-factor	0.186
Rwork	0.184
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ogt
RMSD bond length	0.007
RMSD bond angle	1.033
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.093	0.040	0.486
Number of reflections	41639
<I/σ(I)>	13.3
Completeness [%]	95.0	99.7	86.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	281	0.1M Tris HCl, 24% PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 281K