4Z3L

CRYSTAL STRUCTURE OF BIRCH POLLEN ALLERGEN BET V 1 MUTANT G26L, D69I, P90L, K97I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-09-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873
Spacegroup name	I 2 2 2
Unit cell lengths	122.290, 143.340, 148.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.020 - 2.500
R-factor	0.2144
Rwork	0.212
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4a88
RMSD bond length	0.021
RMSD bond angle	2.341
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.020	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.148	0.692
Number of reflections	45112
<I/σ(I)>	5.9	1.6
Completeness [%]	99.7	99.9
Redundancy	3.8	3.4
CC(1/2)	0.985	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	25% PEG8000, 0.2 M lithium sulfate, 0.1 M HEPES pH 7.4