1N10

Crystal Structure of Phl p 1, a Major Timothy Grass Pollen Allergen

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9A
Synchrotron site	NSLS
Beamline	X9A
Temperature [K]	93
Detector technology	CCD
Collection date	2002-06-29
Detector	MARRESEARCH
Wavelength(s)	1.01
Spacegroup name	P 21 21 21
Unit cell lengths	59.685, 65.526, 144.769
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.900
R-factor	0.243
Rwork	0.239
R-free	0.26700
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.550
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.036	0.140
Number of reflections	12934
<I/σ(I)>	39.6	8.2
Completeness [%]	98.6	84.3
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	PEG 4000, ammonium sulfate, tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K