7FQI

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	2021-03-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99982
Spacegroup name	C 1 2 1
Unit cell lengths	229.510, 67.093, 79.120
Unit cell angles	90.00, 100.63, 90.00

Refinement procedure

Resolution	70.370 - 1.450
R-factor	0.1679
Rwork	0.167
R-free	0.18910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.518
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.370	70.370	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.052	0.024	2.614
Rmeas	0.062	0.028	3.096
Total number of observations	715549
Number of reflections	207573	2433	15258
<I/σ(I)>	9.71	41.73	0.4
Completeness [%]	99.3	98.7	98.9
Redundancy	3.447	3.392	3.422
CC(1/2)	0.999	0.999	0.168

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	23.4mg/mL deglycosylated 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 25% v/v PEG smear broad, 0.1M Bicine/NaOH pH 9.0, 10% v/v 2-Propanol, total volume 200nL