7FQL

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	2021-06-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	89.301, 131.935, 117.677
Unit cell angles	90.00, 90.25, 90.00

Refinement procedure

Resolution	49.030 - 2.530
R-factor	0.1949
Rwork	0.192
R-free	0.25150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_4230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.060	49.030	2.600
High resolution limit [Å]	2.530	11.330	2.530
Rmerge	0.211	0.040	6.177
Rmeas	0.250	0.047	7.270
Total number of observations	310382
Number of reflections	89638	1008	6665
<I/σ(I)>	4.18	19.55	0.24
Completeness [%]	99.1	95.1	99.9
Redundancy	3.463	3.421	3.576
CC(1/2)	0.993	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	28.5mg/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 broad, 0.1M MES/NaOH pH 6.5, total volume 200nL