7QTZ

Crystal structure of Iripin-1 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	2020-04-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.918400
Spacegroup name	P 1 21 1
Unit cell lengths	48.819, 91.005, 95.833
Unit cell angles	90.00, 97.53, 90.00

Refinement procedure

Resolution	48.440 - 2.100
R-factor	0.1933
Rwork	0.190
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nda
RMSD bond length	0.007
RMSD bond angle	1.417
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.006	48.398	2.210
High resolution limit [Å]	2.097	6.630	2.100
Rmerge		0.034	1.090
Rmeas	0.144	0.037	1.179
Rpim	0.055	0.015	0.446
Total number of observations	331161	10153	47549
Number of reflections	48379	1584	6953
<I/σ(I)>	10.7	39.4	1.7
Completeness [%]	99.2	99	97.7
Redundancy	6.8	6.4	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	Nickel(II) sufate hexahydrate, Hepes, Jeffamine M-600