7O50

Crystal structure of human legumain in complex with Gly-Ser-Asn peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.87290
Spacegroup name	P 21 21 21
Unit cell lengths	43.360, 75.110, 172.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.616 - 1.900
R-factor	0.193606631772
Rwork	0.192
R-free	0.21947
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4awa
RMSD bond length	0.010
RMSD bond angle	1.237
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.440	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.110	0.650
Number of reflections	45170	2779
<I/σ(I)>	9.6
Completeness [%]	99.5	97.5
Redundancy	4.2
CC(1/2)	0.990	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	22 % PEG 3350 and 0.1 M sodium acetate pH 4.5