7FQH

Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[4-(cyclopropylmethoxy)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	2020-12-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00005
Spacegroup name	P 3 2 1
Unit cell lengths	117.798, 117.798, 102.812
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.460 - 2.180
R-factor	0.2258
Rwork	0.223
R-free	0.27240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.006
RMSD bond angle	1.377
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]	51.410	51.460	2.230
High resolution limit [Å]	2.180	9.730	2.180
Rmerge	0.244	0.043	4.495
Rmeas	0.257	0.046	4.725
Total number of observations	449782
Number of reflections	43660	555	3189
<I/σ(I)>	7.7	38.64	0.52
Completeness [%]	100.0	99.1	100
Redundancy	10.302	9.297	10.565
CC(1/2)	0.997	0.998	0.219

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	26mg/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 22.5% PEG smear low, 0.1M MES/NaOH, 10% v/v 2-Propanol, total volume 200nL