5NCW

Structure of the trypsin induced serpin-type proteinase inhibitor, miropin (V367K/K368A mutant).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	62.600, 74.280, 84.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.750 - 1.500
R-factor	0.163
Rwork	0.163
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hle
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.400	1.590
High resolution limit [Å]	1.500	1.500
Rmerge	0.074	0.843
Rmeas	0.077	0.886
Number of reflections	63557	4558
<I/σ(I)>	21.8	2.8
Completeness [%]	99.8	99.1
Redundancy	12.8	10.7
CC(1/2)	1.000	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293.15	200 mM sodium iodide 100 mM Bis-Tris, pH 6.5 20% [w/v] polyethylene glycol 3,350