1L3P

CRYSTAL STRUCTURE OF THE FUNCTIONAL DOMAIN OF THE MAJOR GRASS POLLEN ALLERGEN Phl p 5b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-10-02
Detector	MARRESEARCH
Wavelength(s)	1.2
Spacegroup name	C 2 2 21
Unit cell lengths	38.975, 50.355, 107.804
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.000 - 1.980
R-factor	0.197
Rwork	0.193
R-free	0.24100
Structure solution method	SIRAS
Starting model (for MR)	HG DERIVATIVE
RMSD bond length	0.011 *
RMSD bond angle	21.300 *
Data scaling software	SCALEPACK
Phasing software	CCP4
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.000	2.010
High resolution limit [Å]	1.980	1.980
Rmerge	0.041	0.117
Total number of observations	56414 *
Number of reflections	7641 *
<I/σ(I)>	31.21	12.23
Completeness [%]	96.5	92.1 *
Redundancy	7.38	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	4	295 *	1.6M phosphate, 0.5mM MgCl2, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 291.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
2	1	reservoir	phosphate	1.6 (M)	pH4.0
3	1	reservoir		0.5 (mM)
4	1	reservoir	ATP	0.1 (mM)