5FZU

CRYSTAL STRUCTURE OF N19D POTATO STI-KUNITZ BI-FUNCTIONAL INHIBITOR OF SERINE AND ASPARTIC PROTEASES IN SPACE GROUP P4322 AND PH 7.2

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	77.140, 77.140, 94.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.889 - 2.430
R-factor	0.2005
Rwork	0.199
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnw
RMSD bond length	0.009
RMSD bond angle	1.224
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]	32.000	2.530
High resolution limit [Å]	2.430	2.430
Rmerge	0.050	0.630
Number of reflections	11223
<I/σ(I)>	42.13	5.21
Completeness [%]	99.9	100
Redundancy	16.4	16.95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.2		20 % (W/V) PEG 8000, 0.1 M HEPES PH 7.5, 30 MM GYCYL-GLYCYL-GLYCINE