5NCU

Structure of the subtilisin induced serpin-type proteinase inhibitor, miropin.

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	2016-10-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	64.000, 70.040, 90.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.890 - 1.700
R-factor	0.162
Rwork	0.162
R-free	0.18400
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 (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.500	1.800
High resolution limit [Å]	1.700	1.700
Rmerge	0.051	0.479
Rmeas	0.054	0.513
Number of reflections	45392	3127
<I/σ(I)>	29.9	4.4
Completeness [%]	99.5	96.7
Redundancy	12.1	7.6
CC(1/2)	1.000	0.931

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