5NCS

Structure of the native serpin-type proteinase inhibitor, miropin.

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	2015-11-26
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 41 21 2
Unit cell lengths	78.490, 78.490, 351.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.970 - 3.000
R-factor	0.1771
Rwork	0.176
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zv6
RMSD bond length	0.009
RMSD bond angle	1.190
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.172	1.295
Rmeas	0.176	1.325
Number of reflections	23150	2760
<I/σ(I)>	20.5	3.3
Completeness [%]	99.9	99.9
Redundancy	21.5	22.4
CC(1/2)	0.999	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	2.4 M disodium malonate, pH 7.0