1NAN

MCH CLASS I H-2KB MOLECULE COMPLEXED WITH PBM1 PEPTIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	1999-06-15
Detector	MARRESEARCH
Wavelength(s)	0.940
Spacegroup name	P 1 21 1
Unit cell lengths	65.981, 88.614, 89.174
Unit cell angles	90.00, 111.60, 90.00

Refinement procedure

Resolution	12.000 - 2.300
R-factor	0.229
Rwork	0.224
R-free	0.27800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kj3
RMSD bond length	0.011
RMSD bond angle	1.290 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.300 *	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.067 *	0.270 *
Number of reflections	41983
<I/σ(I)>	7.1	2.5
Completeness [%]	98.6 *	97 *
Redundancy	6.0 *	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	20 *	PEG6000 16-17%, NaAc 0.2M, NaCl 0.3M, Mes 0.1M, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	reservoir	PEG6000	16-17 (%)
3	1	reservoir	MES	0.1 (M)	pH6.8
4	1	reservoir		0.2 (M)
5	1	reservoir		0.3 (M)