1K2D

Crystal structure of the autoimmune MHC class II I-Au complexed with myelin basic protein 1-11 at 2.2A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-11-21
Detector	MARRESEARCH
Wavelength(s)	1.08
Spacegroup name	C 2 2 21
Unit cell lengths	99.150, 110.590, 94.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300 *
R-factor	0.249
Rwork	0.248
R-free	0.27600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1IAKJ
RMSD bond length	0.008 *
RMSD bond angle	1.400 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	0.450 *
Total number of observations	144694 *
Number of reflections	26280
<I/σ(I)>	6.7	1.6
Completeness [%]	98.3	98.5 *
Redundancy	5.5	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5 *	296	MPEG 5000, sodium chloride, citrate, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG5000	20 (%)
2	1	reservoir	ammonium sulfide	50 (mM)	pH4.5