8AE5

Crystal structure of human legumain in complex with macrocypin 1a

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	2017-12-12
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	C 2 2 21
Unit cell lengths	159.178, 174.122, 112.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.390 - 2.290
R-factor	0.223
Rwork	0.221
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7o50
RMSD bond length	0.009
RMSD bond angle	1.082
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.390	47.390	2.420
High resolution limit [Å]	2.280	6.790	2.280
Rmerge	0.109	0.040	3.394
Rmeas	0.114	0.042	3.552
Total number of observations	803083
Number of reflections	70688	2885	10813
<I/σ(I)>	13.72	51.07	0.6
Completeness [%]	99.1	99.3	94.7
Redundancy	11.361	10.557	11.417
CC(1/2)	0.999	0.999	0.387

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	1.6 M Ammonium Sulfate, 500 mM LiCl