4QIP

Crystal Structure of Major Birch Pollen Allergen Bet v 1 isoform a in complex with Sodium Dodecyl Sulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9393
Spacegroup name	P 1 21 1
Unit cell lengths	32.710, 55.590, 37.910
Unit cell angles	90.00, 93.71, 90.00

Refinement procedure

Resolution	37.830 - 2.000
R-factor	0.2467
Rwork	0.245
R-free	0.28770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4a88
RMSD bond length	0.006
RMSD bond angle	0.933
Data reduction software	MOSFLM
Data scaling software	SCALA (CCP4_3.3.20)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.830	37.830	1.870
High resolution limit [Å]	1.780	5.620	1.780
Rmerge	0.082	0.030	0.320
Total number of observations		1525	5793
Number of reflections	13028
<I/σ(I)>	8.124
Completeness [%]	99.0	98.83	97.12
Redundancy	3.38	3.52	3.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	2M AMMONIUM SULFATE 1.5% 2-METHYL-2,4-PENTANDIOL, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 293K