5NZC

A disulfide switch determines proteolytic resistance in the birch pollen allergen Bet v 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-08
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	C 2 2 21
Unit cell lengths	74.402, 90.521, 83.172
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.586 - 1.999
R-factor	0.2071
Rwork	0.206
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nzb
RMSD bond length	0.006
RMSD bond angle	0.905
Data scaling software	XDS
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.590	2.120
High resolution limit [Å]	1.999	2.000
Rmerge	0.074	0.547
Rmeas	0.081	0.605
Number of reflections	19093
<I/σ(I)>	14.35	3.13
Completeness [%]	98.4	97.2
Redundancy	5.67	5.63

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris pH 8.5, 2.0 M Ammonium sulfate