1K9U

Crystal Structure of the Calcium-Binding Pollen Allergen Phl p 7 (Polcalcin) at 1.75 Angstroem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-08
Detector	MARRESEARCH
Wavelength(s)	0.8482
Spacegroup name	P 1 21 1
Unit cell lengths	31.084, 56.205, 37.238
Unit cell angles	90.00, 90.23, 90.00

Refinement procedure

Resolution	14.000 * - 1.750
Rwork	0.192
R-free	0.22520 *
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	18.760 *
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.047 *	0.185 *
Total number of observations	122317 *
Number of reflections	13072
<I/σ(I)>	35.3	7.9
Completeness [%]	100.0	100 *
Redundancy	4.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.3	20 *	ammonium sulfate, PEG 4000, alanine/HCl, pH 3.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5.0 (mg/ml)
2	1	reservoir	ammonium sulfate	0.2 (M)
3	1	reservoir	PEG4000	24-28 (%)
4	1	reservoir	alanine/HCl	0.1 (M)	pH3.2-3.4