1PYW

Human class II MHC protein HLA-DR1 bound to a designed peptide related to influenza virus hemagglutinin, FVKQNA(MAA)AL, in complex with staphylococcal enterotoxin C3 variant 3B2 (SEC3-3B2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-11-14
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	172.507, 172.507, 121.652
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.212
Rwork	0.209
R-free	0.23000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1klu
RMSD bond length	0.006
RMSD bond angle	25.300 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.075 *	0.394 *
Total number of observations	366342 *
Number of reflections	79802	7968 *
<I/σ(I)>	11.5	3.5
Completeness [%]	100.0	99.9
Redundancy	4.5	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	4 *	PEG 4000, Ethylene Glycol, Mangesium Acetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	2-6 (%)
2	1	reservoir	ethylene glycol	10 (%)
3	1	reservoir	sodium acetate	100 (M)	pH5.2-5.6
4	1	drop	protein	8 (mg/ml)