5EF4

2.05 A crystal structure of the Amb a 11 cysteine protease, a major ragweed pollen allergen, in its proform

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-13
Detector	ADSC QUANTUM 4
Wavelength(s)	0.980
Spacegroup name	P 31 2 1
Unit cell lengths	117.680, 117.680, 101.730
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.000 - 2.050
R-factor	0.1718
Rwork	0.170
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tnx
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER-TNT (BUSTER 2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.000	2.160
High resolution limit [Å]	2.050	2.050
Number of reflections	51287
<I/σ(I)>	10.69	2.08
Completeness [%]	99.8	99.1
Redundancy	9.8
CC(1/2)		0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	protein buffer:20 mM Tris HCl pH 8.5, 150 mM NaCl, 5% (v/v) glycerol; precipitant solution: 100 mM trisodium citrate, 24% PEG 4000, 30% isopropanol