5NX1

Combinatorial Engineering of Proteolytically Resistant APPI Variants that Selectively Inhibit Human Kallikrein 6 for Cancer Therapy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.969
Spacegroup name	P 21 21 21
Unit cell lengths	59.543, 77.702, 92.207
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.262 - 1.853
R-factor	0.186
Rwork	0.184
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1AAP & 1LO6
RMSD bond length	0.006
RMSD bond angle	0.872
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.262	1.920
High resolution limit [Å]	1.853	1.853
Rpim	0.031	0.642
Number of reflections	36867
<I/σ(I)>	13.48	1.08
Completeness [%]	99.5	96.37
Redundancy	2	2
CC(1/2)		0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.2M Ammonium Sulfate, 0.1M Bis-Tris pH 5.5, 25% Polyethylene Glycol 3350