8EV5

NlpC B3 covalently bound with E64 inhibitor fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-27
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9537
Spacegroup name	P 41 21 2
Unit cell lengths	34.020, 34.020, 180.878
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.430 - 1.650
R-factor	0.17191
Rwork	0.171
R-free	0.18887
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.293
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.430	1.709
High resolution limit [Å]	1.650	1.650
Rmerge	0.016	0.296
Rmeas	0.022	0.418
Rpim	0.016	0.296
Number of reflections	13697	2561
<I/σ(I)>	14.3	2.01
Completeness [%]	99.5	95.68
Redundancy	2	2
CC(1/2)	1.000	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291.15	1.26 M Ammonium Sulfate, 0.1 M Tris pH 8.5.