7FQJ

Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99982
Spacegroup name	C 1 2 1
Unit cell lengths	229.393, 66.570, 79.108
Unit cell angles	90.00, 100.93, 90.00

Refinement procedure

Resolution	112.620 - 1.700
R-factor	0.171
Rwork	0.169
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE MODEL
RMSD bond length	0.008
RMSD bond angle	1.443
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	112.620	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.076	2.079
Number of reflections	128574
<I/σ(I)>	8.32	0.49
Completeness [%]	99.0	98.7
Redundancy	3.02	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	25.7mg/mL protein in 25mM HEPES/NaOH pH7, 300 mM NaCl, 200mM Trehalose incubated with 10-fold excess of ligand, then mixed 50-70% with 50-30% reservoir consisting of 20% v/v PEG smear high, 0.15M Li2SO4, 0.05M MgCL2, 0.1M HEPES/NaOH pH 7.8, total volume 200nL