5NX3

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 ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	58.058, 77.752, 91.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.965 - 2.296
R-factor	0.1774
Rwork	0.175
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1AAP & 1LO6
RMSD bond length	0.007
RMSD bond angle	0.912
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]	48.965	2.378
High resolution limit [Å]	2.296	2.296
Rpim	0.053	0.352
Number of reflections	18865
<I/σ(I)>	8.51	2.13
Completeness [%]	99.1	95.57
Redundancy	2	2
CC(1/2)		0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M tri-Na Citrate pH 5.6, 20% 2-propanol , 20% Polyethylene Glycol 4000