8AE4

Crystal structure of human legumain in complex with Clitocypin 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-30
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	42.467, 63.628, 85.532
Unit cell angles	90.00, 102.06, 90.00

Refinement procedure

Resolution	41.530 - 1.790
R-factor	0.1923
Rwork	0.192
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7o50
RMSD bond length	0.007
RMSD bond angle	1.024
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.820	1.900
High resolution limit [Å]	1.790	1.790
Rmeas	0.140	1.460
Number of reflections	40893	5729
<I/σ(I)>	11.21	1.16
Completeness [%]	97.0
Redundancy	7.74
CC(1/2)	0.990	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M sodium citrate pH 4.5, 20% PEG 4000