5G00

CRYSTAL STRUCTURE OF A POTATO STI-KUNITZ BIFUNCTIONAL INHIBITOR OF SERINE AND ASPARTIC PROTEASES IN SPACE GROUP P4322 AND PH 7.4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-17
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 43 2 2
Unit cell lengths	77.180, 77.180, 95.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.021 - 2.500
R-factor	0.2288
Rwork	0.228
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnw
RMSD bond length	0.010
RMSD bond angle	1.345
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.500	2.570
High resolution limit [Å]	2.500	2.500
Rmerge	0.060	0.730
Number of reflections	10356
<I/σ(I)>	33.82	4.89
Completeness [%]	98.0	74.1
Redundancy	16.2	16.63

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.4		10% (W/V) PEG 2000 MME, 0.1 M TRIS-HCL PH 8.5, 0.2 M TRIMETHYLAMINE N-OXIDE, 30 MM GLYCYL-GLYCL-GLYCINE