7FQK

Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)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	2021-04-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99991
Spacegroup name	P 43 21 2
Unit cell lengths	102.489, 102.489, 330.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.130 - 1.970
R-factor	0.1959
Rwork	0.194
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.018
RMSD bond angle	1.773
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]	87.130	87.130	2.020
High resolution limit [Å]	1.970	8.810	1.970
Rmerge	0.531	0.045	19.236
Rmeas	0.552	0.047	19.961
Total number of observations	1705797
Number of reflections	125523	1668	9103
<I/σ(I)>	4.82	34.61	0.04
Completeness [%]	99.8	99.7	99.7
Redundancy	13.59	11.836	13.942
CC(1/2)	0.996	1.000

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