9CSZ

Crystallographic structure of M271 a new Kunitz-STI from potato

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97919
Spacegroup name	P 21 21 2
Unit cell lengths	62.398, 76.711, 82.369
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.740 - 1.650
R-factor	0.1762
Rwork	0.175
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.871
Data reduction software	iMOSFLM (7.0.3)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.740	1.680
High resolution limit [Å]	1.650	1.650
Number of reflections	48325	2359
<I/σ(I)>	14.7	2.1
Completeness [%]	100.0	100
Redundancy	9.4	7.3
CC(1/2)	0.990	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	279	0.08 M Tris-HCl pH 8.5, 0.2 M magnesium chloride, 24% w/v PEG 4000, and 20% v/v glycerol