7ZBF

Crystal structure of native Iripin-4 serpin from tick Ixodes ricinus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	78.932, 78.932, 117.780
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.620 - 2.300
R-factor	0.1999
Rwork	0.197
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nda
RMSD bond length	0.007
RMSD bond angle	1.445
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.620	2.440
High resolution limit [Å]	2.300	2.300
Rmeas	0.096	0.624
Number of reflections	19373	3085
<I/σ(I)>	22.47	4.3
Completeness [%]	99.7
Redundancy	14.96
CC(1/2)	0.999	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	25 % w/v Polyethylene glycol 3,350, 100 mM BIS-TRIS, 200 mM Sodium chloride